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

C9H10ClF3N2O2 — CID 66911458

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C9H10ClF3N2O2/c1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h5H,3H2,1-2H3,(H,16,17)
InChIKeyAHCDDZGOSVIACE-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.90
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 66911458) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID66911458
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C9H10ClF3N2O2/c1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h5H,3H2,1-2H3,(H,16,17)
InChIKeyAHCDDZGOSVIACE-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.90
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-(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-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024731
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 17024748
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19619540
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 66911458) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is AHCDDZGOSVIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-3-5(8(16)17)15-4(2)6(10)7(14-15)9(11,12)13/h5H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 270.64 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 66911458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).