3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

C15H13F3N2O3 — CID 67316097

IUPAC3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(C2CC2)nn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)19-20(8)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,21,22)
InChIKeyICBZQWVJTHJZSH-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.65
Rot. Bonds4

About 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 67316097) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID67316097
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(C2CC2)nn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)19-20(8)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,21,22)
InChIKeyICBZQWVJTHJZSH-UHFFFAOYSA-N
XLogP3.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 2745838
3,4-Diacetyl-1-(3-methoxyphenyl)-5-methylpyrazole
CID 17635079
5-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 10660835
5-Cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
CID 22268040
[5-Cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25141100
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 25206260
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone
CID 25206262
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 57554914
[5-Cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 57554921
[5-Cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 57554927
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[(3S,4S)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 57554928

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 67316097) is 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(C2CC2)nn1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ICBZQWVJTHJZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)19-20(8)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,21,22).
What are the key properties of 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 326.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 67316097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).