1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

C9H9F3N2O — CID 63755688

IUPAC1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(CC2CC2)c1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)7-3-13-14(5-7)4-6-1-2-6/h3,5-6H,1-2,4H2
InChIKeyKXDHYUMUKNQYLK-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63755688) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63755688
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(CC2CC2)c1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)7-3-13-14(5-7)4-6-1-2-6/h3,5-6H,1-2,4H2
InChIKeyKXDHYUMUKNQYLK-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]ethanone
CID 129379137
2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
CID 122240567
1-[1-(cyclopentylmethyl)pyrazol-4-yl]ethanone
CID 62727814
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
1-[1-(cyclobutylmethyl)pyrazol-4-yl]propan-1-one
CID 65462054
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
4-[[1-(cyclopropylmethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 146136886
1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
CID 84668330
2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
CID 122240834
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 171363036

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63755688) is 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cnn(CC2CC2)c1)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is KXDHYUMUKNQYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)8(15)7-3-13-14(5-7)4-6-1-2-6/h3,5-6H,1-2,4H2.
What are the key properties of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 218.18 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63755688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).