1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

C19H21Cl2FN2O2 — CID 90434745

IUPAC1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2
InChIInChI=1S/C19H21Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25/h10-12H,1-9H2
InChIKeyGPVOLMHCFSZOCE-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.27
Rot. Bonds3

About 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 90434745) has the molecular formula C19H21Cl2FN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
PubChem CID90434745
Molecular FormulaC19H21Cl2FN2O2
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Name1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2
InChIInChI=1S/C19H21Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25/h10-12H,1-9H2
InChIKeyGPVOLMHCFSZOCE-UHFFFAOYSA-N
XLogP5.27
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 90434745) is 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.
What is the SMILES notation for 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is O=c1c(-c2cc(OC3CCCC3)c(Cl)cc2F)c(Cl)n2n1CCCCC2.
What is the InChIKey of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The InChIKey is GPVOLMHCFSZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O2/c20-14-11-15(22)13(10-16(14)26-12-6-2-3-7-12)17-18(21)23-8-4-1-5-9-24(23)19(17)25/h10-12H,1-9H2.
What are the key properties of 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 399.29 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 90434745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).