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

C9H9F3N2O2 — CID 58542578

IUPAC3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C2CC2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-14-7(8(15)16)5(9(10,11)12)6(13-14)4-2-3-4/h4H,2-3H2,1H3,(H,15,16)
InChIKeyVTCKUDCTXNDJCH-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.01
Rot. Bonds2

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

3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58542578) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58542578
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C2CC2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-14-7(8(15)16)5(9(10,11)12)6(13-14)4-2-3-4/h4H,2-3H2,1H3,(H,15,16)
InChIKeyVTCKUDCTXNDJCH-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58542578) is 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(C2CC2)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is VTCKUDCTXNDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-14-7(8(15)16)5(9(10,11)12)6(13-14)4-2-3-4/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 234.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).