4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one

C15H13ClN4O4S — CID 141425631

IUPAC4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-n2cccn2)c1Cl
InChIInChI=1S/C15H13ClN4O4S/c1-8-11(15(22)19-18-8)14(21)9-4-5-10(25(2,23)24)13(12(9)16)20-7-3-6-17-20/h3-7H,1-2H3,(H2,18,19,22)
InChIKeyOATNDXBQDKMWOI-UHFFFAOYSA-N
MW380.81 g/mol
LogP1.49
Rot. Bonds4

About 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one

4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 141425631) has the molecular formula C15H13ClN4O4S and a molecular weight of 380.81 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID141425631
Molecular FormulaC15H13ClN4O4S
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC Name4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-n2cccn2)c1Cl
InChIInChI=1S/C15H13ClN4O4S/c1-8-11(15(22)19-18-8)14(21)9-4-5-10(25(2,23)24)13(12(9)16)20-7-3-6-17-20/h3-7H,1-2H3,(H2,18,19,22)
InChIKeyOATNDXBQDKMWOI-UHFFFAOYSA-N
XLogP1.49
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one (CID 141425631) is 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(-n2cccn2)c1Cl.
What is the InChIKey of 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is OATNDXBQDKMWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4S/c1-8-11(15(22)19-18-8)14(21)9-4-5-10(25(2,23)24)13(12(9)16)20-7-3-6-17-20/h3-7H,1-2H3,(H2,18,19,22).
What are the key properties of 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one?
4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 380.81 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 141425631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).