1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H7F5N2O — CID 114933974

IUPAC1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2c(F)cccc2F)c1)C(F)(F)F
InChIInChI=1S/C12H7F5N2O/c13-9-2-1-3-10(14)8(9)6-19-5-7(4-18-19)11(20)12(15,16)17/h1-5H,6H2
InChIKeyXEMQXKSZGGCOFW-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.95
Rot. Bonds3

About 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 114933974) has the molecular formula C12H7F5N2O and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID114933974
Molecular FormulaC12H7F5N2O
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2c(F)cccc2F)c1)C(F)(F)F
InChIInChI=1S/C12H7F5N2O/c13-9-2-1-3-10(14)8(9)6-19-5-7(4-18-19)11(20)12(15,16)17/h1-5H,6H2
InChIKeyXEMQXKSZGGCOFW-UHFFFAOYSA-N
XLogP2.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754789
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
CID 122240567
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63755688
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 171363036
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone
CID 104649580

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 114933974) is 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cnn(Cc2c(F)cccc2F)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is XEMQXKSZGGCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O/c13-9-2-1-3-10(14)8(9)6-19-5-7(4-18-19)11(20)12(15,16)17/h1-5H,6H2.
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 290.19 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 114933974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).