N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C23H20N4O5S — CID 15176600

IUPACN-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5S/c1-16(28)26-23(20-9-5-6-10-22(20)27(29)30)15-21(24-26)17-11-13-18(14-12-17)25-33(31,32)19-7-3-2-4-8-19/h2-14,23,25H,15H2,1H3
InChIKeyFJHGVSXJGNZQBE-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 15176600) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID15176600
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O5S/c1-16(28)26-23(20-9-5-6-10-22(20)27(29)30)15-21(24-26)17-11-13-18(14-12-17)25-33(31,32)19-7-3-2-4-8-19/h2-14,23,25H,15H2,1H3
InChIKeyFJHGVSXJGNZQBE-UHFFFAOYSA-N
XLogP4.09
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11283776
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
ethyl (E)-3-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]but-2-enoate
CID 5341354
N-[2-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053191
[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 2872434
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 1244835

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 15176600) is N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is FJHGVSXJGNZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-16(28)26-23(20-9-5-6-10-22(20)27(29)30)15-21(24-26)17-11-13-18(14-12-17)25-33(31,32)19-7-3-2-4-8-19/h2-14,23,25H,15H2,1H3.
What are the key properties of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 15176600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).