3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid

C13H10ClF3N2O2 — CID 51441706

IUPAC3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](n1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-7(13(15,16)17)19-6-10(12(20)21)11(18-19)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,20,21)/t7-/m1/s1
InChIKeyHXHNSADNTAWFQS-SSDOTTSWSA-N
MW318.68 g/mol
LogP4.03
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid

3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 51441706) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID51441706
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid
SMILESC[C@@H](n1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c1-7(13(15,16)17)19-6-10(12(20)21)11(18-19)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,20,21)/t7-/m1/s1
InChIKeyHXHNSADNTAWFQS-SSDOTTSWSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid (CID 51441706) is 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid is C[C@@H](n1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is HXHNSADNTAWFQS-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-7(13(15,16)17)19-6-10(12(20)21)11(18-19)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,20,21)/t7-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid?
3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 318.68 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51441706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).