2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one

C16H14ClN3O2 — CID 892925

IUPAC2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/Cc1ccco1
InChIInChI=1S/C16H14ClN3O2/c1-11-15(10-18-9-14-6-3-7-22-14)16(21)20(19-11)13-5-2-4-12(17)8-13/h2-8,10,19H,9H2,1H3/b18-10+
InChIKeyNJWAMJGVGPWIMC-VCHYOVAHSA-N
MW315.76 g/mol
LogP3.34
Rot. Bonds4

About 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one

2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 892925) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID892925
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/Cc1ccco1
InChIInChI=1S/C16H14ClN3O2/c1-11-15(10-18-9-14-6-3-7-22-14)16(21)20(19-11)13-5-2-4-12(17)8-13/h2-8,10,19H,9H2,1H3/b18-10+
InChIKeyNJWAMJGVGPWIMC-VCHYOVAHSA-N
XLogP3.34
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-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 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one (CID 892925) is 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/Cc1ccco1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is NJWAMJGVGPWIMC-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-11-15(10-18-9-14-6-3-7-22-14)16(21)20(19-11)13-5-2-4-12(17)8-13/h2-8,10,19H,9H2,1H3/b18-10+.
What are the key properties of 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one?
2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(furan-2-ylmethyliminomethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 892925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).