2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one

C17H21N3O4S — CID 58658339

IUPAC2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
SMILESC=CCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H21N3O4S/c1-6-9-18-15-10(2)12(7-8-13(15)25(5,23)24)16(21)14-11(3)19-20(4)17(14)22/h6-8,18-19H,1,9H2,2-5H3
InChIKeyHIJAJVIKAXLWLF-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.56
Rot. Bonds6

About 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one

2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 58658339) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID58658339
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
SMILESC=CCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C
InChIInChI=1S/C17H21N3O4S/c1-6-9-18-15-10(2)12(7-8-13(15)25(5,23)24)16(21)14-11(3)19-20(4)17(14)22/h6-8,18-19H,1,9H2,2-5H3
InChIKeyHIJAJVIKAXLWLF-UHFFFAOYSA-N
XLogP1.56
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
CID 87677979
2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
CID 87678603
4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492948
4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492949
4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492951
4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492952
4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 145492953
4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 145492954
4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 145492962
5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 11524617
4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 11614705
4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 18439585

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (CID 58658339) is 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one is C=CCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1C.
What is the InChIKey of 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is HIJAJVIKAXLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-6-9-18-15-10(2)12(7-8-13(15)25(5,23)24)16(21)14-11(3)19-20(4)17(14)22/h6-8,18-19H,1,9H2,2-5H3.
What are the key properties of 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 363.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58658339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).