2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one

C18H18FN3OS — CID 671454

IUPAC2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccs1
InChIInChI=1S/C18H18FN3OS/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h3,5-10,12,21H,2,4,11H2,1H3/b20-12+
InChIKeyFOPDVKVANDXKCC-UDWIEESQSA-N
MW343.43 g/mol
LogP3.94
Rot. Bonds6

About 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 671454) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID671454
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccs1
InChIInChI=1S/C18H18FN3OS/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h3,5-10,12,21H,2,4,11H2,1H3/b20-12+
InChIKeyFOPDVKVANDXKCC-UDWIEESQSA-N
XLogP3.94
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-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-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 671454) is 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccs1.
What is the InChIKey of 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is FOPDVKVANDXKCC-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h3,5-10,12,21H,2,4,11H2,1H3/b20-12+.
What are the key properties of 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 343.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-propyl-4-(thiophen-2-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 671454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).