1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid

C17H18ClFN2O2 — CID 134086161

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
SMILESCC/C=C\CCc1nn(-c2ccc(F)c(Cl)c2)c(C)c1C(=O)O
InChIInChI=1S/C17H18ClFN2O2/c1-3-4-5-6-7-15-16(17(22)23)11(2)21(20-15)12-8-9-14(19)13(18)10-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,23)/b5-4-
InChIKeyJVNQYKRBJMCFHB-PLNGDYQASA-N
MW336.79 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 134086161) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID134086161
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
SMILESCC/C=C\CCc1nn(-c2ccc(F)c(Cl)c2)c(C)c1C(=O)O
InChIInChI=1S/C17H18ClFN2O2/c1-3-4-5-6-7-15-16(17(22)23)11(2)21(20-15)12-8-9-14(19)13(18)10-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,23)/b5-4-
InChIKeyJVNQYKRBJMCFHB-PLNGDYQASA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic 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

1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
CID 3864772
1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
CID 134086144
1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3690605
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 82092416
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
CID 3689123
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid (CID 134086161) is 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid is CC/C=C\CCc1nn(-c2ccc(F)c(Cl)c2)c(C)c1C(=O)O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is JVNQYKRBJMCFHB-PLNGDYQASA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-3-4-5-6-7-15-16(17(22)23)11(2)21(20-15)12-8-9-14(19)13(18)10-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,23)/b5-4-.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 336.79 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 134086161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).