2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C10H13F3N2O — CID 66022945

IUPAC2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(C(C)C2CC2)c1=O
InChIInChI=1S/C10H13F3N2O/c1-5-8(10(11,12)13)14-15(9(5)16)6(2)7-3-4-7/h6-7,14H,3-4H2,1-2H3
InChIKeyWMGLMZUYQSZPNN-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.47
Rot. Bonds2

About 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66022945) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66022945
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(C(C)C2CC2)c1=O
InChIInChI=1S/C10H13F3N2O/c1-5-8(10(11,12)13)14-15(9(5)16)6(2)7-3-4-7/h6-7,14H,3-4H2,1-2H3
InChIKeyWMGLMZUYQSZPNN-UHFFFAOYSA-N
XLogP2.47
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66022945) is 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(C(C)C2CC2)c1=O.
What is the InChIKey of 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is WMGLMZUYQSZPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-5-8(10(11,12)13)14-15(9(5)16)6(2)7-3-4-7/h6-7,14H,3-4H2,1-2H3.
What are the key properties of 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 234.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).