4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

C12H8ClF3N2O2 — CID 13370521

IUPAC4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(C(F)(F)F)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(11(19)20)8(13)9(17-18)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyMLINDHDMHJBYCU-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.46
Rot. Bonds2

About 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 13370521) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID13370521
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1nc(-c2cccc(C(F)(F)F)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(11(19)20)8(13)9(17-18)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyMLINDHDMHJBYCU-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 13370521) is 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is Cn1nc(-c2cccc(C(F)(F)F)c2)c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is MLINDHDMHJBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-18-10(11(19)20)8(13)9(17-18)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3,(H,19,20).
What are the key properties of 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 304.66 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 13370521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).