3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C10H11F3N2O3 — CID 58542525

IUPAC3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3/c1-15-7(9(17)18)5(10(11,12)13)6(14-15)8(16)4-2-3-4/h4,8,16H,2-3H2,1H3,(H,17,18)
InChIKeyDSDJPVPLIUJBED-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.58
Rot. Bonds3

About 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58542525) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58542525
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3/c1-15-7(9(17)18)5(10(11,12)13)6(14-15)8(16)4-2-3-4/h4,8,16H,2-3H2,1H3,(H,17,18)
InChIKeyDSDJPVPLIUJBED-UHFFFAOYSA-N
XLogP1.58
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58542525) is 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(C(O)C2CC2)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is DSDJPVPLIUJBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-15-7(9(17)18)5(10(11,12)13)6(14-15)8(16)4-2-3-4/h4,8,16H,2-3H2,1H3,(H,17,18).
What are the key properties of 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(hydroxy)methyl]-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).