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

C13H17F3N2O — CID 82697599

IUPAC1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1nn(CC2CC2)c(CC)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-9-11(12(19)13(14,15)16)10(4-2)18(17-9)7-8-5-6-8/h8H,3-7H2,1-2H3
InChIKeyDTGNOXRZLJPRCL-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.16
Rot. Bonds5

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

1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 82697599) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID82697599
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1nn(CC2CC2)c(CC)c1C(=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c1-3-9-11(12(19)13(14,15)16)10(4-2)18(17-9)7-8-5-6-8/h8H,3-7H2,1-2H3
InChIKeyDTGNOXRZLJPRCL-UHFFFAOYSA-N
XLogP3.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.16
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-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 82697599) is 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone is CCc1nn(CC2CC2)c(CC)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is DTGNOXRZLJPRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-9-11(12(19)13(14,15)16)10(4-2)18(17-9)7-8-5-6-8/h8H,3-7H2,1-2H3.
What are the key properties of 1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(cyclopropylmethyl)-3,5-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 274.29 g/mol, XLogP of 3.16, 5 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-diethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82697599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).