1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

C11H13F3N2O — CID 55242144

IUPAC1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC2CC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)5-8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyUXFRBNBRAWQSRB-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.65
Rot. Bonds3

About 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55242144) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55242144
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(CC2CC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)5-8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyUXFRBNBRAWQSRB-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 55242144) is 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(CC2CC2)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is UXFRBNBRAWQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-6-9(10(17)11(12,13)14)7(2)16(15-6)5-8-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 246.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55242144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).