3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C14H14F2N2O2 — CID 43328623

IUPAC3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H14F2N2O2/c1-8(2)6-18-7-10(14(19)20)13(17-18)9-3-4-11(15)12(16)5-9/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyMHZMFMVAUKHJAQ-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.18
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 43328623) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID43328623
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H14F2N2O2/c1-8(2)6-18-7-10(14(19)20)13(17-18)9-3-4-11(15)12(16)5-9/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyMHZMFMVAUKHJAQ-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82970535
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906
3-(2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328624
3-(5-methylfuran-2-yl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43145858
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
3-(4-bromo-2-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82774432
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145825
3-(4-fluoro-3-methoxyphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82880118
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 43328623) is 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is MHZMFMVAUKHJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-8(2)6-18-7-10(14(19)20)13(17-18)9-3-4-11(15)12(16)5-9/h3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43328623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).