4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

C11H6ClF3N2O2 — CID 79194285

IUPAC4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H6ClF3N2O2/c1-4-8(12)10(11(18)19)16-17(4)5-2-6(13)9(15)7(14)3-5/h2-3H,1H3,(H,18,19)
InChIKeyYSBUFAJRPLAAOH-UHFFFAOYSA-N
MW290.63 g/mol
LogP2.95
Rot. Bonds2

About 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 79194285) has the molecular formula C11H6ClF3N2O2 and a molecular weight of 290.63 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
PubChem CID79194285
Molecular FormulaC11H6ClF3N2O2
Molecular Weight290.63 g/mol
Exact Mass290.01
IUPAC Name4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H6ClF3N2O2/c1-4-8(12)10(11(18)19)16-17(4)5-2-6(13)9(15)7(14)3-5/h2-3H,1H3,(H,18,19)
InChIKeyYSBUFAJRPLAAOH-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812164
5-chloro-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 113373696
4-chloro-1,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19266677
5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79204309
methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate
CID 79204308
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 55037987
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (CID 79194285) is 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is Cc1c(Cl)c(C(=O)O)nn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is YSBUFAJRPLAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2/c1-4-8(12)10(11(18)19)16-17(4)5-2-6(13)9(15)7(14)3-5/h2-3H,1H3,(H,18,19).
What are the key properties of 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 290.63 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 79194285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).