3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C18H20ClN3O4 — CID 158667245

IUPAC3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(C(=O)O)c(Cl)c3C2)c1
InChIInChI=1S/C18H20ClN3O4/c1-11-6-12(2)8-13(7-11)10-26-18(25)21-4-3-5-22-14(9-21)15(19)16(20-22)17(23)24/h6-8H,3-5,9-10H2,1-2H3,(H,23,24)
InChIKeyIDNAIGIMKIXJED-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.39
Rot. Bonds3

About 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 158667245) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID158667245
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(C(=O)O)c(Cl)c3C2)c1
InChIInChI=1S/C18H20ClN3O4/c1-11-6-12(2)8-13(7-11)10-26-18(25)21-4-3-5-22-14(9-21)15(19)16(20-22)17(23)24/h6-8H,3-5,9-10H2,1-2H3,(H,23,24)
InChIKeyIDNAIGIMKIXJED-UHFFFAOYSA-N
XLogP3.39
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
(3,5-dimethylphenyl)methyl 2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160850932
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 3-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345672
(3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161194951
tert-butyl 3-chloro-2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170352612
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 163916492
2-O-[(3,5-dimethylphenyl)methyl] 8-O-ethyl 1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2,8-dicarboxylate
CID 160664243
(3-chloro-5-methylphenyl)methyl 2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161042557
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
(3-chloro-5-methylphenyl)methyl 2-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158854736
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 161067955

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 158667245) is 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(=O)O)c(Cl)c3C2)c1.
What is the InChIKey of 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is IDNAIGIMKIXJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-6-12(2)8-13(7-11)10-26-18(25)21-4-3-5-22-14(9-21)15(19)16(20-22)17(23)24/h6-8H,3-5,9-10H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 158667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).