3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

C27H22ClN7O — CID 10458486

IUPAC3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccc(Cl)cc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H22ClN7O/c1-16-30-22-15-29-13-12-23(22)35(16)20-10-6-17(7-11-20)21-14-24(36)33(2)27-26(31-21)25(32-34(27)3)18-4-8-19(28)9-5-18/h4-13,15H,14H2,1-3H3
InChIKeyXXGYTUBVAKXMAQ-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.27
Rot. Bonds3

About 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one

3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 10458486) has the molecular formula C27H22ClN7O and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID10458486
Molecular FormulaC27H22ClN7O
Molecular Weight495.97 g/mol
Exact Mass495.16
IUPAC Name3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccc(Cl)cc4)nn(C)c3N(C)C(=O)C2)cc1
InChIInChI=1S/C27H22ClN7O/c1-16-30-22-15-29-13-12-23(22)35(16)20-10-6-17(7-11-20)21-14-24(36)33(2)27-26(31-21)25(32-34(27)3)18-4-8-19(28)9-5-18/h4-13,15H,14H2,1-3H3
InChIKeyXXGYTUBVAKXMAQ-UHFFFAOYSA-N
XLogP5.27
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one (CID 10458486) is 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccc(Cl)cc4)nn(C)c3N(C)C(=O)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is XXGYTUBVAKXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O/c1-16-30-22-15-29-13-12-23(22)35(16)20-10-6-17(7-11-20)21-14-24(36)33(2)27-26(31-21)25(32-34(27)3)18-4-8-19(28)9-5-18/h4-13,15H,14H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one?
3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 495.97 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,8-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6H-pyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 10458486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).