1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone

C16H18ClFN2O — CID 115984290

IUPAC1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone
SMILESCCc1nn(Cc2cccc(F)c2Cl)c(CC)c1C(C)=O
InChIInChI=1S/C16H18ClFN2O/c1-4-13-15(10(3)21)14(5-2)20(19-13)9-11-7-6-8-12(18)16(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXVNCCKIXXZPGPQ-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.05
Rot. Bonds5

About 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone

1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone (PubChem CID 115984290) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone
PubChem CID115984290
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone
SMILESCCc1nn(Cc2cccc(F)c2Cl)c(CC)c1C(C)=O
InChIInChI=1S/C16H18ClFN2O/c1-4-13-15(10(3)21)14(5-2)20(19-13)9-11-7-6-8-12(18)16(11)17/h6-8H,4-5,9H2,1-3H3
InChIKeyXVNCCKIXXZPGPQ-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 115984308
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
CID 82697978
1-[(2,3-difluorophenyl)methyl]-3,5-diethylpyrazol-4-amine
CID 82702759
1-[3,5-diethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 82699624
[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82698157
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
1-[3,5-diethyl-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrazol-4-yl]ethanone
CID 82699587
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702486
1-[3,5-diethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]ethanone
CID 82699599
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 115778565
[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697868
[1-[(2-chloro-3-fluorophenyl)methyl]indazol-3-yl]methanamine
CID 115984346

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone (CID 115984290) is 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone is CCc1nn(Cc2cccc(F)c2Cl)c(CC)c1C(C)=O.
What is the InChIKey of 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone?
The InChIKey is XVNCCKIXXZPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-4-13-15(10(3)21)14(5-2)20(19-13)9-11-7-6-8-12(18)16(11)17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone?
1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone has a molecular weight of 308.78 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 115984290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).