4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H19N7O4S — CID 136912342

IUPAC4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=N/c2c(N)n(S(=O)(=O)c3ccccc3)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N7O4S/c1-13-16(20(29)26(25(13)2)14-9-5-3-6-10-14)22-23-17-18(21)27(24-19(17)28)32(30,31)15-11-7-4-8-12-15/h3-12H,21H2,1-2H3,(H,24,28)/b23-22+
InChIKeyRQQBCMWEUBCMET-GHVJWSGMSA-N
MW453.48 g/mol
LogP2.21
Rot. Bonds5

About 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 136912342) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID136912342
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=N/c2c(N)n(S(=O)(=O)c3ccccc3)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N7O4S/c1-13-16(20(29)26(25(13)2)14-9-5-3-6-10-14)22-23-17-18(21)27(24-19(17)28)32(30,31)15-11-7-4-8-12-15/h3-12H,21H2,1-2H3,(H,24,28)/b23-22+
InChIKeyRQQBCMWEUBCMET-GHVJWSGMSA-N
XLogP2.21
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-amino-4-(dimethylamino)phenyl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15548714
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
3-amino-4-[(4-methylphenyl)diazenyl]-2-phenyl-1H-pyrazol-5-one
CID 135490301
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2108028
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3091016
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4235954
4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 15502837
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 136912342) is 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=N/c2c(N)n(S(=O)(=O)c3ccccc3)[nH]c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RQQBCMWEUBCMET-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H19N7O4S/c1-13-16(20(29)26(25(13)2)14-9-5-3-6-10-14)22-23-17-18(21)27(24-19(17)28)32(30,31)15-11-7-4-8-12-15/h3-12H,21H2,1-2H3,(H,24,28)/b23-22+.
What are the key properties of 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 453.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-2-(benzenesulfonyl)-5-oxo-1H-pyrazol-4-yl]diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 136912342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).