4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C13H16N6O — CID 171388448

IUPAC4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2cc3n(n2)CCCNC3)c2cn[nH]c2N1
InChIInChI=1S/C13H16N6O/c20-12-5-9(10-7-15-17-13(10)16-12)11-4-8-6-14-2-1-3-19(8)18-11/h4,7,9,14H,1-3,5-6H2,(H2,15,16,17,20)
InChIKeyMJYGSQWICNTEDV-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.57
Rot. Bonds1

About 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 171388448) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID171388448
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESO=C1CC(c2cc3n(n2)CCCNC3)c2cn[nH]c2N1
InChIInChI=1S/C13H16N6O/c20-12-5-9(10-7-15-17-13(10)16-12)11-4-8-6-14-2-1-3-19(8)18-11/h4,7,9,14H,1-3,5-6H2,(H2,15,16,17,20)
InChIKeyMJYGSQWICNTEDV-UHFFFAOYSA-N
XLogP0.57
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one;hydrochloride
CID 171992088
1,3-dimethyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171916328
4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135636067
(4S)-4-(2-chlorophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902621
(4S)-4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135901925
4-(2-bromophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637582
2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 83882205
4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637572
(4R)-4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902518
2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 170999765
2-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;dihydrochloride
CID 112756425
(4S)-4-(1-methylbenzotriazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 136737688

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 171388448) is 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is O=C1CC(c2cc3n(n2)CCCNC3)c2cn[nH]c2N1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MJYGSQWICNTEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c20-12-5-9(10-7-15-17-13(10)16-12)11-4-8-6-14-2-1-3-19(8)18-11/h4,7,9,14H,1-3,5-6H2,(H2,15,16,17,20).
What are the key properties of 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 272.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 171388448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).