2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one

C12H13ClN2O — CID 63278573

IUPAC2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(Cl)c2)C(=O)C1C
InChIInChI=1S/C12H13ClN2O/c1-8-9(2)14-15(12(8)16)7-10-4-3-5-11(13)6-10/h3-6,8H,7H2,1-2H3
InChIKeyUFPGYSODGXNESI-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.69
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one

2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one (PubChem CID 63278573) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
PubChem CID63278573
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(Cc2cccc(Cl)c2)C(=O)C1C
InChIInChI=1S/C12H13ClN2O/c1-8-9(2)14-15(12(8)16)7-10-4-3-5-11(13)6-10/h3-6,8H,7H2,1-2H3
InChIKeyUFPGYSODGXNESI-UHFFFAOYSA-N
XLogP2.69
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16813623
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
3-[(3-chlorophenyl)methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 17394339
2-[(3-chlorophenyl)methyl]-3-methyl-3,4-dihydropyrazol-5-amine
CID 83241161
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
1-[(3-chlorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406157
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339985
1-[(3-chlorophenyl)methyl]-5-fluoro-2-methylpyrimidin-4-one
CID 145173694
(4R)-4-[(3-chlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98060076
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one (CID 63278573) is 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one is CC1=NN(Cc2cccc(Cl)c2)C(=O)C1C.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
The InChIKey is UFPGYSODGXNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-9(2)14-15(12(8)16)7-10-4-3-5-11(13)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one?
2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 63278573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).