7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one

C23H18ClN5O — CID 71592653

IUPAC7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccncc3)nc21
InChIInChI=1S/C23H18ClN5O/c1-27-20-8-7-17(24)13-21(20)29(18-5-3-2-4-6-18)23(30)19-15-28(26-22(19)27)14-16-9-11-25-12-10-16/h2-13,15H,14H2,1H3
InChIKeyFJYWSDDMJWQNMC-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.04
Rot. Bonds3

About 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one

7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 71592653) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID71592653
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccncc3)nc21
InChIInChI=1S/C23H18ClN5O/c1-27-20-8-7-17(24)13-21(20)29(18-5-3-2-4-6-18)23(30)19-15-28(26-22(19)27)14-16-9-11-25-12-10-16/h2-13,15H,14H2,1H3
InChIKeyFJYWSDDMJWQNMC-UHFFFAOYSA-N
XLogP5.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one (CID 71592653) is 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one is CN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccncc3)nc21.
What is the InChIKey of 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is FJYWSDDMJWQNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c1-27-20-8-7-17(24)13-21(20)29(18-5-3-2-4-6-18)23(30)19-15-28(26-22(19)27)14-16-9-11-25-12-10-16/h2-13,15H,14H2,1H3.
What are the key properties of 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one?
7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 415.88 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-methyl-5-phenyl-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 71592653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).