4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

C13H14N2O3 — CID 13020320

IUPAC4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOc1ccccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C13H14N2O3/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)18-3/h4-7,14H,1-3H3
InChIKeyBHWSKCVDLVPQTG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds3

About 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 13020320) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID13020320
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOc1ccccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C13H14N2O3/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)18-3/h4-7,14H,1-3H3
InChIKeyBHWSKCVDLVPQTG-UHFFFAOYSA-N
XLogP1.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722767
4-(2-methoxybenzoyl)-2,6-dimethylpyridazin-3-one
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CID 69303460
CID 69303460
(2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338564
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-methoxybenzoyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117747
(2-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 114962795
(2-methoxyphenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 14018362
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
(3-amino-2-methylphenyl)-(2-methoxyphenyl)methanone
CID 82044477

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 13020320) is 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is COc1ccccc1C(=O)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is BHWSKCVDLVPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)18-3/h4-7,14H,1-3H3.
What are the key properties of 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 246.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 13020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).