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

C8H8ClF3N2O2 — CID 7018484

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O
InChIInChI=1S/C8H8ClF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyXNVYKDRELPWPSB-UHFFFAOYSA-N
MW256.61 g/mol
LogP2.34
Rot. Bonds3

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 7018484) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID7018484
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O
InChIInChI=1S/C8H8ClF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyXNVYKDRELPWPSB-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 52.34
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
3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096386
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
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
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 7018515
isopropyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 779330
[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
CID 1229759
3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 6485413
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid
CID 2828711

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 7018484) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is XNVYKDRELPWPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 256.61 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 7018484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).