1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid

C15H16ClFN2O2 — CID 3273995

IUPAC1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(CC)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-3-5-13-14(15(20)21)12(4-2)18-19(13)9-6-7-11(17)10(16)8-9/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyAEQVDXGMXMVRLH-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.88
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid (PubChem CID 3273995) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
PubChem CID3273995
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(CC)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-3-5-13-14(15(20)21)12(4-2)18-19(13)9-6-7-11(17)10(16)8-9/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyAEQVDXGMXMVRLH-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
5-amino-1-(3-chlorophenyl)-3-ethylpyrazole-4-carboxylic acid
CID 71255665
1-(3,4-dichlorophenyl)-5-ethyl-3-propan-2-ylpyrazole-4-carboxylic acid
CID 42819828
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid (CID 3273995) is 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(CC)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid?
The InChIKey is AEQVDXGMXMVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-3-5-13-14(15(20)21)12(4-2)18-19(13)9-6-7-11(17)10(16)8-9/h6-8H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid has a molecular weight of 310.76 g/mol, XLogP of 3.88, 5 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-ethyl-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3273995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).