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

C21H19N7O — CID 135492593

IUPAC1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2
InChIInChI=1S/C21H19N7O/c1-12-20-21(27(3)26-12)25-19(29)10-16(24-20)14-4-6-15(7-5-14)28-13(2)23-17-11-22-9-8-18(17)28/h4-9,11H,10H2,1-3H3,(H,25,29)
InChIKeyBNIQTMIZFAHZET-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.23
Rot. Bonds2

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

1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one (PubChem CID 135492593) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one
PubChem CID135492593
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one
SMILESCc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2
InChIInChI=1S/C21H19N7O/c1-12-20-21(27(3)26-12)25-19(29)10-16(24-20)14-4-6-15(7-5-14)28-13(2)23-17-11-22-9-8-18(17)28/h4-9,11H,10H2,1-3H3,(H,25,29)
InChIKeyBNIQTMIZFAHZET-UHFFFAOYSA-N
XLogP3.23
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one?
The IUPAC name of 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one (CID 135492593) is 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one is Cc1nn(C)c2c1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(=O)N2.
What is the InChIKey of 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one?
The InChIKey is BNIQTMIZFAHZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-12-20-21(27(3)26-12)25-19(29)10-16(24-20)14-4-6-15(7-5-14)28-13(2)23-17-11-22-9-8-18(17)28/h4-9,11H,10H2,1-3H3,(H,25,29).
What are the key properties of 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one?
1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one has a molecular weight of 385.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-7-one is sourced from PubChem (CID 135492593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).