1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone

C8H9F3N2O — CID 67182258

IUPAC1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC(F)(F)F)c1C
InChIInChI=1S/C8H9F3N2O/c1-5-7(6(2)14)3-12-13(5)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeySQRCHZZJQQYNGZ-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.96
Rot. Bonds2

About 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone

1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (PubChem CID 67182258) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
PubChem CID67182258
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC(F)(F)F)c1C
InChIInChI=1S/C8H9F3N2O/c1-5-7(6(2)14)3-12-13(5)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeySQRCHZZJQQYNGZ-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 22374064
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CID 46928351
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CID 136903
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CID 843977
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CID 7019427
CID 7019427
CID 11345326
CID 11345326
CID 1149978
CID 1149978
CID 17024719
CID 17024719
CID 17024805
CID 17024805
CID 10877965
CID 10877965
CID 19622851
CID 19622851
CID 52908252
CID 52908252

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (CID 67182258) is 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The InChIKey is SQRCHZZJQQYNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5-7(6(2)14)3-12-13(5)4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone has a molecular weight of 206.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 67182258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).