[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane

C24H26ClN5O3 — CID 137204102

IUPAC[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
SMILESC1CC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(Cl)c1
InChIInChI=1S/C21H20ClN5O3.C3H6/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-3H2
InChIKeyROIPLYQOFQQGMX-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.22
Rot. Bonds3

About [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane

[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane (PubChem CID 137204102) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane.

Molecular Properties

Compound Name[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
PubChem CID137204102
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
SMILESC1CC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(Cl)c1
InChIInChI=1S/C21H20ClN5O3.C3H6/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-3H2
InChIKeyROIPLYQOFQQGMX-UHFFFAOYSA-N
XLogP5.22
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
CID 137204062
N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
CID 135736032
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
[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid
CID 136595483
(4-chlorophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293861
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
CID 156588583
CID 156588583
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402
(4-ethylphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293802
4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135475348
(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone
CID 137293822
(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 135916069

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane?
The IUPAC name of [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane (CID 137204102) is [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane.
What is the SMILES notation for [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane?
The canonical SMILES for [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane is C1CC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane?
The InChIKey is ROIPLYQOFQQGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3.C3H6/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-3H2.
What are the key properties of [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane?
[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane has a molecular weight of 467.96 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane is sourced from PubChem (CID 137204102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).