2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid

C18H22FN3O3S — CID 127026735

IUPAC2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)15-11-16(22(21-15)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24)
InChIKeyKDSZJUGHUQDOGC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.99
Rot. Bonds10

About 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid

2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid (PubChem CID 127026735) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
PubChem CID127026735
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS
InChIInChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)15-11-16(22(21-15)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24)
InChIKeyKDSZJUGHUQDOGC-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
2-(1-(5-Fluoropentyl)-1H-indazole-3-ylcarbonylamino)-3-methylbutanoic acid methyl ester
CID 102333975
Ab-chfupyca
CID 122213879
3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
3-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026738
3-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127026739
5-(4-fluorophenyl)-1-(3-hydroxypropyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
CID 127027069
5-(4-fluorophenyl)-1-(4-hydroxybutyl)-N-(6-sulfanylhexyl)pyrazole-3-carboxamide
CID 127027070
3-phenyl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027677
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-N-(6-sulfanylhexyl)pyrazole-5-carboxamide
CID 127027979
3-(4-fluorophenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127028295
5-N-(1-hydroxypropan-2-yl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418047

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid (CID 127026735) is 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
The InChIKey is KDSZJUGHUQDOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c19-14-7-5-13(6-8-14)15-11-16(22(21-15)12-17(23)24)18(25)20-9-3-1-2-4-10-26/h5-8,11,26H,1-4,9-10,12H2,(H,20,25)(H,23,24).
What are the key properties of 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid?
2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(6-sulfanylhexylcarbamoyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 127026735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).