5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C9H10ClF3N2O2 — CID 43145876

IUPAC5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C9H10ClF3N2O2/c1-4(2)3-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h4H,3H2,1-2H3,(H,16,17)
InChIKeyUDDGZSMJVQREQE-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.91
Rot. Bonds3

About 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 43145876) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID43145876
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIInChI=1S/C9H10ClF3N2O2/c1-4(2)3-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h4H,3H2,1-2H3,(H,16,17)
InChIKeyUDDGZSMJVQREQE-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 2546095
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 3791012
5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CID 2773806
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2779652
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 11367149
5-Fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 23361723
1-ethyl-5-fluoro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 119053480
1-(2,2-difluoroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 19622826
5-chloro-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 54595583
5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 62891958
5-(Difluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 72127189
5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 73357662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 43145876) is 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UDDGZSMJVQREQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-4(2)3-15-7(10)5(8(16)17)6(14-15)9(11,12)13/h4H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 270.64 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43145876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).