4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

C13H14FN3O4S — CID 145492953

IUPAC4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N)c1F
InChIInChI=1S/C13H14FN3O4S/c1-6-9(13(19)17(2)16-6)12(18)7-4-5-8(22(3,20)21)11(15)10(7)14/h4-5,16H,15H2,1-3H3
InChIKeyYRYKDJYQDSSXRW-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.38
Rot. Bonds3

About 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 145492953) has the molecular formula C13H14FN3O4S and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID145492953
Molecular FormulaC13H14FN3O4S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Name4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N)c1F
InChIInChI=1S/C13H14FN3O4S/c1-6-9(13(19)17(2)16-6)12(18)7-4-5-8(22(3,20)21)11(15)10(7)14/h4-5,16H,15H2,1-3H3
InChIKeyYRYKDJYQDSSXRW-UHFFFAOYSA-N
XLogP0.38
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(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
2,5-dimethyl-4-(4-methylsulfonylbenzoyl)-1H-pyrazol-3-one
CID 13020332
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one
CID 57436564
2,5-dimethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
CID 58658339
5-cyclopropyl-2-methyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
CID 58658341

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 145492953) is 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(N)c1F.
What is the InChIKey of 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is YRYKDJYQDSSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4S/c1-6-9(13(19)17(2)16-6)12(18)7-4-5-8(22(3,20)21)11(15)10(7)14/h4-5,16H,15H2,1-3H3.
What are the key properties of 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 327.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).