1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one

C13H13ClN2O — CID 82870331

IUPAC1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCn1ccc(CC(=O)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-16-6-5-12(15-16)9-13(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3
InChIKeyGHLFYRUAFVYNDI-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one

1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one (PubChem CID 82870331) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
PubChem CID82870331
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCn1ccc(CC(=O)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-16-6-5-12(15-16)9-13(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3
InChIKeyGHLFYRUAFVYNDI-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82869984
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870110
1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868499
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
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1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
3-[(3-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329169
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(3-chlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62796005
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
4-amino-1-(1-methylpyrazol-3-yl)hexan-2-one
CID 116609043

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one (CID 82870331) is 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one is Cn1ccc(CC(=O)Cc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one?
The InChIKey is GHLFYRUAFVYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-16-6-5-12(15-16)9-13(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one?
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one has a molecular weight of 248.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 82870331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).