3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid

C9H11ClF2N2O2 — CID 132586017

IUPAC3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(Cl)c(C(F)F)nn1CC(C)C(=O)O
InChIInChI=1S/C9H11ClF2N2O2/c1-4(9(15)16)3-14-5(2)6(10)7(13-14)8(11)12/h4,8H,3H2,1-2H3,(H,15,16)
InChIKeyXWUPHWSOGSTSQA-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.50
Rot. Bonds4

About 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid

3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 132586017) has the molecular formula C9H11ClF2N2O2 and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid
PubChem CID132586017
Molecular FormulaC9H11ClF2N2O2
Molecular Weight252.65 g/mol
Exact Mass252.05
IUPAC Name3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(Cl)c(C(F)F)nn1CC(C)C(=O)O
InChIInChI=1S/C9H11ClF2N2O2/c1-4(9(15)16)3-14-5(2)6(10)7(13-14)8(11)12/h4,8H,3H2,1-2H3,(H,15,16)
InChIKeyXWUPHWSOGSTSQA-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid
CID 7258416
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(1-phenylethyl)acetamide
CID 19517437
3-(5-fluoro-3-methylindazol-2-yl)-2-methylpropanoic acid
CID 84727251
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid
CID 3162905
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19582300
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51390178
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 4768790
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 4768666
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19517380
3-(3,4-dimethylindazol-2-yl)-2-methylpropanoic acid
CID 84726640
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(dipentylamino)propan-2-yl]acetamide
CID 19517493
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid (CID 132586017) is 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid is Cc1c(Cl)c(C(F)F)nn1CC(C)C(=O)O.
What is the InChIKey of 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is XWUPHWSOGSTSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O2/c1-4(9(15)16)3-14-5(2)6(10)7(13-14)8(11)12/h4,8H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid?
3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 252.65 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 132586017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).