1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H59BBrCl3N10O7 — CID 167680990

IUPAC1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Clc1ccc(CBr)cc1.Nc1ccc(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H17ClN4O2.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H8N2O3/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-6,8,11H,7,9-10H2,1H3,(H,20,21,25);1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11)
InChIKeyVNPQGXIKJFJBTH-UHFFFAOYSA-N
MW1157.20 g/mol
LogP9.66
Rot. Bonds9

About 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167680990) has the molecular formula C54H59BBrCl3N10O7 and a molecular weight of 1157.20 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID167680990
Molecular FormulaC54H59BBrCl3N10O7
Molecular Weight1157.20 g/mol
Exact Mass1154.29
IUPAC Name1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Clc1ccc(CBr)cc1.Nc1ccc(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H17ClN4O2.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H8N2O3/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-6,8,11H,7,9-10H2,1H3,(H,20,21,25);1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11)
InChIKeyVNPQGXIKJFJBTH-UHFFFAOYSA-N
XLogP9.66
TPSA240.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.20
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167680990) is 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ccc(Cc3ccc(Cl)cc3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.Clc1ccc(CBr)cc1.Nc1ccc(Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is VNPQGXIKJFJBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2.C12H11ClN2.C11H17BN2O2.C7H6BrCl.C6H8N2O3/c1-23-17(24)9-7-15(22-23)18(25)21-16-8-4-13(11-20-16)10-12-2-5-14(19)6-3-12;13-11-4-1-9(2-5-11)7-10-3-6-12(14)15-8-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-5-6-1-3-7(9)4-2-6;1-8-5(9)3-2-4(7-8)6(10)11/h2-6,8,11H,7,9-10H2,1H3,(H,20,21,25);1-6,8H,7H2,(H2,14,15);5-7H,1-4H3,(H2,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11).
What are the key properties of 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1157.20 g/mol, XLogP of 9.66, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chlorobenzene;5-[(4-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167680990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).