3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile

C20H17N5O — CID 53165148

IUPAC3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCn3nc(-c4cccnc4)cc3C2)c1
InChIInChI=1S/C20H17N5O/c21-12-15-4-1-5-16(10-15)20(26)24-8-3-9-25-18(14-24)11-19(23-25)17-6-2-7-22-13-17/h1-2,4-7,10-11,13H,3,8-9,14H2
InChIKeyDGMLZEPTTYDGMI-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.86
Rot. Bonds2

About 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile

3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile (PubChem CID 53165148) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
PubChem CID53165148
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCn3nc(-c4cccnc4)cc3C2)c1
InChIInChI=1S/C20H17N5O/c21-12-15-4-1-5-16(10-15)20(26)24-8-3-9-25-18(14-24)11-19(23-25)17-6-2-7-22-13-17/h1-2,4-7,10-11,13H,3,8-9,14H2
InChIKeyDGMLZEPTTYDGMI-UHFFFAOYSA-N
XLogP2.86
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155566645
3-(4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 5260847
[2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-pyridin-3-ylmethanone
CID 167130728
7-(3-cyanobenzoyl)-N-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-5-carboxamide
CID 131695249
3-(4-oxo-2-pyridin-3-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
CID 155507593
furan-3-yl-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53165032
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-cyanobenzamide;2-(2-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 177050395
methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate
CID 95100644
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 53165105
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile?
The IUPAC name of 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile (CID 53165148) is 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCCn3nc(-c4cccnc4)cc3C2)c1.
What is the InChIKey of 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile?
The InChIKey is DGMLZEPTTYDGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-12-15-4-1-5-16(10-15)20(26)24-8-3-9-25-18(14-24)11-19(23-25)17-6-2-7-22-13-17/h1-2,4-7,10-11,13H,3,8-9,14H2.
What are the key properties of 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile?
3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile is sourced from PubChem (CID 53165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).