4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile

C21H19N5O — CID 135736040

IUPAC4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C21H19N5O/c1-13-4-7-19-18(8-13)24-20-17(11-23-25(20)3)12-26(19)21(27)15-5-6-16(10-22)14(2)9-15/h4-9,11,24H,12H2,1-3H3
InChIKeyZGVDVQCVGIKGCB-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.81
Rot. Bonds1

About 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile

4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile (PubChem CID 135736040) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile
PubChem CID135736040
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C21H19N5O/c1-13-4-7-19-18(8-13)24-20-17(11-23-25(20)3)12-26(19)21(27)15-5-6-16(10-22)14(2)9-15/h4-9,11,24H,12H2,1-3H3
InChIKeyZGVDVQCVGIKGCB-UHFFFAOYSA-N
XLogP3.81
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
CID 137204102
cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
CID 137204062
(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 135916069
(3-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293848
(4-chlorophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293861
(3-hydroxy-5-methoxyphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 170292925
[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid
CID 136595483
(4-ethylphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293802
tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate
CID 143189035
(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone
CID 137293822
N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
CID 135736032
CID 172735905
CID 172735905

Frequently Asked Questions

What is the IUPAC name of 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile?
The IUPAC name of 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile (CID 135736040) is 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile is Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile?
The InChIKey is ZGVDVQCVGIKGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-4-7-19-18(8-13)24-20-17(11-23-25(20)3)12-26(19)21(27)15-5-6-16(10-22)14(2)9-15/h4-9,11,24H,12H2,1-3H3.
What are the key properties of 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile?
4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile has a molecular weight of 357.42 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile is sourced from PubChem (CID 135736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).