4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid

C100H107B2BrCl7IN14O8 — CID 159393704

IUPAC4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid
SMILESCC1(C)OB(c2ccc(C3CC3)c(Cl)c2)OC1(C)C.Clc1cc(I)ccc1C1CC1.N#Cc1ccc(CC(=O)N2CCn3nc(-c4ccc(C5CC5)c(Cl)c4)c(C(N)=O)c3C2)cc1.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CNCC2.Nc1ccc(Br)c(Cl)c1.Nc1ccc(C2CC2)c(Cl)c1.OB(O)C1CC1
InChIInChI=1S/C25H22ClN5O2.C17H18ClN3O.C16H17ClN4O.C15H20BClO2.C9H8ClI.C9H10ClN.C6H5BrClN.C3H7BO2/c26-20-12-18(7-8-19(20)17-5-6-17)24-23(25(28)33)21-14-30(9-10-31(21)29-24)22(32)11-15-1-3-16(13-27)4-2-15;18-13-9-11(6-7-12(13)10-4-5-10)16-15(17(19)22)14-3-1-2-8-21(14)20-16;17-12-7-10(3-4-11(12)9-1-2-9)15-14(16(18)22)13-8-19-5-6-21(13)20-15;1-14(2)15(3,4)19-16(18-14)11-7-8-12(10-5-6-10)13(17)9-11;2*10-9-5-7(11)3-4-8(9)6-1-2-6;7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-4,7-8,12,17H,5-6,9-11,14H2,(H2,28,33);6-7,9-10H,1-5,8H2,(H2,19,22);3-4,7,9,19H,1-2,5-6,8H2,(H2,18,22);7-10H,5-6H2,1-4H3;3-6H,1-2H2;3-6H,1-2,11H2;1-3H,9H2;3,5-6H,1-2H2
InChIKeyLMLFDAOUMWIUPW-UHFFFAOYSA-N
MW2109.65 g/mol
LogP21.88
Rot. Bonds16

About 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid

4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid (PubChem CID 159393704) has the molecular formula C100H107B2BrCl7IN14O8 and a molecular weight of 2109.65 g/mol. Its IUPAC name is 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid.

Molecular Properties

Compound Name4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid
PubChem CID159393704
Molecular FormulaC100H107B2BrCl7IN14O8
Molecular Weight2109.65 g/mol
Exact Mass2104.46
IUPAC Name4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid
SMILESCC1(C)OB(c2ccc(C3CC3)c(Cl)c2)OC1(C)C.Clc1cc(I)ccc1C1CC1.N#Cc1ccc(CC(=O)N2CCn3nc(-c4ccc(C5CC5)c(Cl)c4)c(C(N)=O)c3C2)cc1.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CNCC2.Nc1ccc(Br)c(Cl)c1.Nc1ccc(C2CC2)c(Cl)c1.OB(O)C1CC1
InChIInChI=1S/C25H22ClN5O2.C17H18ClN3O.C16H17ClN4O.C15H20BClO2.C9H8ClI.C9H10ClN.C6H5BrClN.C3H7BO2/c26-20-12-18(7-8-19(20)17-5-6-17)24-23(25(28)33)21-14-30(9-10-31(21)29-24)22(32)11-15-1-3-16(13-27)4-2-15;18-13-9-11(6-7-12(13)10-4-5-10)16-15(17(19)22)14-3-1-2-8-21(14)20-16;17-12-7-10(3-4-11(12)9-1-2-9)15-14(16(18)22)13-8-19-5-6-21(13)20-15;1-14(2)15(3,4)19-16(18-14)11-7-8-12(10-5-6-10)13(17)9-11;2*10-9-5-7(11)3-4-8(9)6-1-2-6;7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-4,7-8,12,17H,5-6,9-11,14H2,(H2,28,33);6-7,9-10H,1-5,8H2,(H2,19,22);3-4,7,9,19H,1-2,5-6,8H2,(H2,18,22);7-10H,5-6H2,1-4H3;3-6H,1-2H2;3-6H,1-2,11H2;1-3H,9H2;3,5-6H,1-2H2
InChIKeyLMLFDAOUMWIUPW-UHFFFAOYSA-N
XLogP21.88
TPSA349.82 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.65
LogP ≤ 521.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid with MolForge

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Related Compounds

(3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 157460304
5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158675188
(3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 159682149
3-bromo-5-chloroaniline;3-bromo-5-chloro-N,N-dimethylaniline;2-[3-chloro-5-(dimethylamino)phenyl]-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-[3-chloro-5-(dimethylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159757815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid?
The IUPAC name of 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid (CID 159393704) is 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid.
What is the SMILES notation for 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid?
The canonical SMILES for 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid is CC1(C)OB(c2ccc(C3CC3)c(Cl)c2)OC1(C)C.Clc1cc(I)ccc1C1CC1.N#Cc1ccc(CC(=O)N2CCn3nc(-c4ccc(C5CC5)c(Cl)c4)c(C(N)=O)c3C2)cc1.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2ccc(C3CC3)c(Cl)c2)nn2c1CNCC2.Nc1ccc(Br)c(Cl)c1.Nc1ccc(C2CC2)c(Cl)c1.OB(O)C1CC1.
What is the InChIKey of 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid?
The InChIKey is LMLFDAOUMWIUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2.C17H18ClN3O.C16H17ClN4O.C15H20BClO2.C9H8ClI.C9H10ClN.C6H5BrClN.C3H7BO2/c26-20-12-18(7-8-19(20)17-5-6-17)24-23(25(28)33)21-14-30(9-10-31(21)29-24)22(32)11-15-1-3-16(13-27)4-2-15;18-13-9-11(6-7-12(13)10-4-5-10)16-15(17(19)22)14-3-1-2-8-21(14)20-16;17-12-7-10(3-4-11(12)9-1-2-9)15-14(16(18)22)13-8-19-5-6-21(13)20-15;1-14(2)15(3,4)19-16(18-14)11-7-8-12(10-5-6-10)13(17)9-11;2*10-9-5-7(11)3-4-8(9)6-1-2-6;7-5-2-1-4(9)3-6(5)8;5-4(6)3-1-2-3/h1-4,7-8,12,17H,5-6,9-11,14H2,(H2,28,33);6-7,9-10H,1-5,8H2,(H2,19,22);3-4,7,9,19H,1-2,5-6,8H2,(H2,18,22);7-10H,5-6H2,1-4H3;3-6H,1-2H2;3-6H,1-2,11H2;1-3H,9H2;3,5-6H,1-2H2.
What are the key properties of 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid?
4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid has a molecular weight of 2109.65 g/mol, XLogP of 21.88, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloroaniline;3-chloro-4-cyclopropylaniline;2-chloro-1-cyclopropyl-4-iodobenzene;2-(3-chloro-4-cyclopropylphenyl)-5-[2-(4-cyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-4-cyclopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclopropylboronic acid is sourced from PubChem (CID 159393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).