1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone

C12H11FN2O — CID 115093128

IUPAC1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C12H11FN2O/c1-8(16)12-7-11(14-15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyHDGNCTJCCJCJEV-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.34
Rot. Bonds3

About 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone

1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 115093128) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone
PubChem CID115093128
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C12H11FN2O/c1-8(16)12-7-11(14-15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyHDGNCTJCCJCJEV-UHFFFAOYSA-N
XLogP2.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138084
5-[(4-fluorophenyl)methyl]-N-pyridin-2-yl-1H-pyrazole-3-carboxamide
CID 154693101
5-[(4-fluorophenyl)methyl]-N-(4-hydroxycyclohexyl)-1H-pyrazole-3-carboxamide
CID 169082724
[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]methanamine
CID 115093092
N,5-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 155753629
3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141467
azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
CID 169082729
[1-(5-benzyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 166186060
3-ethyl-4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]pyridine
CID 69314743
N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 139444604
5-[(4-methoxyphenyl)methyl]-N-phenyl-1H-pyrazole-3-carboxamide
CID 154693152
5-[(3-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093007

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone (CID 115093128) is 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(Cc2ccc(F)cc2)[nH]n1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is HDGNCTJCCJCJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8(16)12-7-11(14-15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone?
1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone has a molecular weight of 218.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 115093128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).