2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione

C21H15ClFN3O2 — CID 134440065

IUPAC2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nn(CC2CC2)c(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C21H15ClFN3O2/c22-17-18(13-7-9-14(23)10-8-13)25(11-12-5-6-12)24-19(17)26-20(27)15-3-1-2-4-16(15)21(26)28/h1-4,7-10,12H,5-6,11H2
InChIKeyVXIWDUQRAAWWBB-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.55
Rot. Bonds4

About 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione

2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 134440065) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione
PubChem CID134440065
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1nn(CC2CC2)c(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C21H15ClFN3O2/c22-17-18(13-7-9-14(23)10-8-13)25(11-12-5-6-12)24-19(17)26-20(27)15-3-1-2-4-16(15)21(26)28/h1-4,7-10,12H,5-6,11H2
InChIKeyVXIWDUQRAAWWBB-UHFFFAOYSA-N
XLogP4.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione 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 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione (CID 134440065) is 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1nn(CC2CC2)c(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is VXIWDUQRAAWWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-17-18(13-7-9-14(23)10-8-13)25(11-12-5-6-12)24-19(17)26-20(27)15-3-1-2-4-16(15)21(26)28/h1-4,7-10,12H,5-6,11H2.
What are the key properties of 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione?
2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 395.82 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(cyclopropylmethyl)-5-(4-fluorophenyl)pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 134440065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).