N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide

C22H19N5O4S — CID 12018679

IUPACN-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2N)cc1
InChIInChI=1S/C22H19N5O4S/c1-15-2-8-18(9-3-15)26-22(23)14-21(24-26)16-4-6-17(7-5-16)25-32(30,31)20-12-10-19(11-13-20)27(28)29/h2-14,25H,23H2,1H3
InChIKeyLLDXCXPWVDBVNS-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.14
Rot. Bonds6

About N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide

N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 12018679) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID12018679
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2N)cc1
InChIInChI=1S/C22H19N5O4S/c1-15-2-8-18(9-3-15)26-22(23)14-21(24-26)16-4-6-17(7-5-16)25-32(30,31)20-12-10-19(11-13-20)27(28)29/h2-14,25H,23H2,1H3
InChIKeyLLDXCXPWVDBVNS-UHFFFAOYSA-N
XLogP4.14
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide (CID 12018679) is N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide is Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2N)cc1.
What is the InChIKey of N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is LLDXCXPWVDBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-15-2-8-18(9-3-15)26-22(23)14-21(24-26)16-4-6-17(7-5-16)25-32(30,31)20-12-10-19(11-13-20)27(28)29/h2-14,25H,23H2,1H3.
What are the key properties of N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 12018679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).