1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C17H20ClFN2O2 — CID 3699576

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C17H20ClFN2O2/c1-9(2)7-14-15(17(22)23)16(10(3)4)21(20-14)11-5-6-13(19)12(18)8-11/h5-6,8-10H,7H2,1-4H3,(H,22,23)
InChIKeyAHKHOONGWHLIKP-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.68
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3699576) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3699576
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O
InChIInChI=1S/C17H20ClFN2O2/c1-9(2)7-14-15(17(22)23)16(10(3)4)21(20-14)11-5-6-13(19)12(18)8-11/h5-6,8-10H,7H2,1-4H3,(H,22,23)
InChIKeyAHKHOONGWHLIKP-UHFFFAOYSA-N
XLogP4.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3868140
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3680388
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
CID 3689123
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 3763664
[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82195368
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(3-chloro-4-fluorophenyl)-N,N-dimethyl-5-propan-2-ylpyrazole-3-carboxamide
CID 126625269
3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3681789
[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 83283720

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3699576) is 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)Cc1nn(-c2ccc(F)c(Cl)c2)c(C(C)C)c1C(=O)O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is AHKHOONGWHLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-9(2)7-14-15(17(22)23)16(10(3)4)21(20-14)11-5-6-13(19)12(18)8-11/h5-6,8-10H,7H2,1-4H3,(H,22,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 338.81 g/mol, XLogP of 4.68, 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-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3699576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).