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

C10H12ClF3N2O2 — CID 86711673

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)C(C)C
InChIInChI=1S/C10H12ClF3N2O2/c1-4(2)7(9(17)18)16-5(3)6(11)8(15-16)10(12,13)14/h4,7H,1-3H3,(H,17,18)
InChIKeyHSNLBQDAXMHTDX-UHFFFAOYSA-N
MW284.67 g/mol
LogP3.15
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid (PubChem CID 86711673) has the molecular formula C10H12ClF3N2O2 and a molecular weight of 284.67 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
PubChem CID86711673
Molecular FormulaC10H12ClF3N2O2
Molecular Weight284.67 g/mol
Exact Mass284.05
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)C(C)C
InChIInChI=1S/C10H12ClF3N2O2/c1-4(2)7(9(17)18)16-5(3)6(11)8(15-16)10(12,13)14/h4,7H,1-3H3,(H,17,18)
InChIKeyHSNLBQDAXMHTDX-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid (CID 86711673) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid is Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)O)C(C)C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is HSNLBQDAXMHTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2/c1-4(2)7(9(17)18)16-5(3)6(11)8(15-16)10(12,13)14/h4,7H,1-3H3,(H,17,18).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 284.67 g/mol, XLogP of 3.15, 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]-3-methylbutanoic acid is sourced from PubChem (CID 86711673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).