5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine

C21H18ClFN4O — CID 135487544

IUPAC5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine
SMILESC=CCn1nc(C)c2c1Nc1cc(OC)c(F)cc1C(c1ccccc1Cl)=N2
InChIInChI=1S/C21H18ClFN4O/c1-4-9-27-21-19(12(2)26-27)25-20(13-7-5-6-8-15(13)22)14-10-16(23)18(28-3)11-17(14)24-21/h4-8,10-11,24H,1,9H2,2-3H3
InChIKeyUGTVFZAKBDYECV-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.40
Rot. Bonds4

About 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine (PubChem CID 135487544) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine
PubChem CID135487544
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine
SMILESC=CCn1nc(C)c2c1Nc1cc(OC)c(F)cc1C(c1ccccc1Cl)=N2
InChIInChI=1S/C21H18ClFN4O/c1-4-9-27-21-19(12(2)26-27)25-20(13-7-5-6-8-15(13)22)14-10-16(23)18(28-3)11-17(14)24-21/h4-8,10-11,24H,1,9H2,2-3H3
InChIKeyUGTVFZAKBDYECV-UHFFFAOYSA-N
XLogP5.40
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine 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 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine (CID 135487544) is 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine is C=CCn1nc(C)c2c1Nc1cc(OC)c(F)cc1C(c1ccccc1Cl)=N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
The InChIKey is UGTVFZAKBDYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-4-9-27-21-19(12(2)26-27)25-20(13-7-5-6-8-15(13)22)14-10-16(23)18(28-3)11-17(14)24-21/h4-8,10-11,24H,1,9H2,2-3H3.
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine has a molecular weight of 396.85 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-1-prop-2-enyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).