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

C12H11ClN2O2 — CID 13019209

IUPAC4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-10(12(17)15(2)14-7)11(16)8-5-3-4-6-9(8)13/h3-6,14H,1-2H3
InChIKeyQQSVQGKUUBJKKO-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.91
Rot. Bonds2

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

4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 13019209) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID13019209
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-7-10(12(17)15(2)14-7)11(16)8-5-3-4-6-9(8)13/h3-6,14H,1-2H3
InChIKeyQQSVQGKUUBJKKO-UHFFFAOYSA-N
XLogP1.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 13019209) is 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is QQSVQGKUUBJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-10(12(17)15(2)14-7)11(16)8-5-3-4-6-9(8)13/h3-6,14H,1-2H3.
What are the key properties of 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 250.69 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 13019209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).