1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

C16H18ClFN2O — CID 105088436

IUPAC1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFN2O/c1-10-15(11(2)20(3)19-10)7-6-14(21)8-12-4-5-13(18)9-16(12)17/h4-5,9H,6-8H2,1-3H3
InChIKeyODCVTTFFUUGXLT-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.57
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one

1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (PubChem CID 105088436) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
PubChem CID105088436
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
SMILESCc1nn(C)c(C)c1CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFN2O/c1-10-15(11(2)20(3)19-10)7-6-14(21)8-12-4-5-13(18)9-16(12)17/h4-5,9H,6-8H2,1-3H3
InChIKeyODCVTTFFUUGXLT-UHFFFAOYSA-N
XLogP3.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-pyridinyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one
CID 105107531
1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529485
1-(2-chloro-4-fluorophenyl)-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 22196500
1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105129160
1-(4-fluoro-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105095663
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
1-(2-chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677431
N-[(4-fluorophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134035164
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
1-(1-methylpyrazol-4-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 103024140
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
CID 105093132
N-(4-fluoro-2-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75506187

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one (CID 105088436) is 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is Cc1nn(C)c(C)c1CCC(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
The InChIKey is ODCVTTFFUUGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-10-15(11(2)20(3)19-10)7-6-14(21)8-12-4-5-13(18)9-16(12)17/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one?
1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one has a molecular weight of 308.78 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 105088436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).