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

C15H13F3N2O3 — CID 67314247

IUPAC5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)O
InChIInChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)20(19-8)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,21,22)
InChIKeyNSKJHHRMXPTUDZ-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.65
Rot. Bonds4

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

5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 67314247) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID67314247
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)O
InChIInChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)20(19-8)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,21,22)
InChIKeyNSKJHHRMXPTUDZ-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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 67314247) is 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)O.
What is the InChIKey of 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is NSKJHHRMXPTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-8-12(14(21)22)13(9-5-6-9)20(19-8)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 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-3-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 5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 67314247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).