2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C7H6ClF3N2O2 — CID 86724385

IUPAC2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C(F)(F)F)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c1-3-5(8)6(7(9,10)11)13(12-3)2-4(14)15/h2H2,1H3,(H,14,15)
InChIKeyMILQMDBIQCVMSL-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.95
Rot. Bonds2

About 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 86724385) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID86724385
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C(F)(F)F)c1Cl
InChIInChI=1S/C7H6ClF3N2O2/c1-3-5(8)6(7(9,10)11)13(12-3)2-4(14)15/h2H2,1H3,(H,14,15)
InChIKeyMILQMDBIQCVMSL-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CID 919266
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 1268293
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 3162904
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
CID 1876853
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 19619539
ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 757300
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid
CID 3159600
1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one
CID 3806122
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 86724385) is 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is MILQMDBIQCVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c1-3-5(8)6(7(9,10)11)13(12-3)2-4(14)15/h2H2,1H3,(H,14,15).
What are the key properties of 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 242.58 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 86724385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).