7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine

C45H57Cl2F6N9O3 — CID 161405736

IUPAC7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine
SMILESCC(C)(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[2H]C
InChIInChI=1S/C23H26ClF3N4O2.C17H20ClFN4O.C4H7F2N.CH4/c1-22(2,3)17-11-30(18(32)6-12-8-23(26,27)9-12)10-16-19(21(28)33)20(29-31(16)17)13-4-5-15(25)14(24)7-13;1-17(2,3)13-8-21-7-12-14(16(20)24)15(22-23(12)13)9-4-5-11(19)10(18)6-9;5-4(6)1-3(7)2-4;/h4-5,7,12,17H,6,8-11H2,1-3H3,(H2,28,33);4-6,13,21H,7-8H2,1-3H3,(H2,20,24);3H,1-2,7H2;1H4/i;;;1D
InChIKeyVUUSBPZTLLXDAS-PBJKEDEQSA-N
MW957.91 g/mol
LogP9.32
Rot. Bonds6

About 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine

7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine (PubChem CID 161405736) has the molecular formula C45H57Cl2F6N9O3 and a molecular weight of 957.91 g/mol. Its IUPAC name is 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine.

Molecular Properties

Compound Name7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine
PubChem CID161405736
Molecular FormulaC45H57Cl2F6N9O3
Molecular Weight957.91 g/mol
Exact Mass956.39
IUPAC Name7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine
SMILESCC(C)(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[2H]C
InChIInChI=1S/C23H26ClF3N4O2.C17H20ClFN4O.C4H7F2N.CH4/c1-22(2,3)17-11-30(18(32)6-12-8-23(26,27)9-12)10-16-19(21(28)33)20(29-31(16)17)13-4-5-15(25)14(24)7-13;1-17(2,3)13-8-21-7-12-14(16(20)24)15(22-23(12)13)9-4-5-11(19)10(18)6-9;5-4(6)1-3(7)2-4;/h4-5,7,12,17H,6,8-11H2,1-3H3,(H2,28,33);4-6,13,21H,7-8H2,1-3H3,(H2,20,24);3H,1-2,7H2;1H4/i;;;1D
InChIKeyVUUSBPZTLLXDAS-PBJKEDEQSA-N
XLogP9.32
TPSA180.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.91
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine with MolForge

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Related Compounds

US20250059185, Example 46
CID 168934688
US20250059185, Example 44
CID 168934788
US20250059185, Example 45
CID 168935055
2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118060641
4,6-Ditert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3,7-dicarboxamide
CID 118061270
2-(3-chloro-4-fluorophenyl)-5-N-[(1R,2S)-2-(difluoromethyl)cyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061389
4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061402
2-(3-Chloro-4-fluorophenyl)-N5-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-3,5(4H)-dicarboxamide
CID 118061452
3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061457
4-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061458
2-(3-chlorophenyl)-5-N-[3-(difluoromethyl)cyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061466
2-(3-chloro-4-fluorophenyl)-5-N-(3,3-difluorocyclobutyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061469

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine?
The IUPAC name of 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine (CID 161405736) is 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine.
What is the SMILES notation for 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine?
The canonical SMILES for 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine is CC(C)(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[2H]C.
What is the InChIKey of 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine?
The InChIKey is VUUSBPZTLLXDAS-PBJKEDEQSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2.C17H20ClFN4O.C4H7F2N.CH4/c1-22(2,3)17-11-30(18(32)6-12-8-23(26,27)9-12)10-16-19(21(28)33)20(29-31(16)17)13-4-5-15(25)14(24)7-13;1-17(2,3)13-8-21-7-12-14(16(20)24)15(22-23(12)13)9-4-5-11(19)10(18)6-9;5-4(6)1-3(7)2-4;/h4-5,7,12,17H,6,8-11H2,1-3H3,(H2,28,33);4-6,13,21H,7-8H2,1-3H3,(H2,20,24);3H,1-2,7H2;1H4/i;;;1D.
What are the key properties of 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine?
7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine has a molecular weight of 957.91 g/mol, XLogP of 9.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluorocyclobutyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;7-tert-butyl-2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;deuteriomethane;3,3-difluorocyclobutan-1-amine is sourced from PubChem (CID 161405736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).