N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide

C19H20N4O5S — CID 22206344

IUPACN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)c1
InChIInChI=1S/C19H20N4O5S/c1-13-19(21-29(26,27)18-9-5-7-16(11-18)23(24)25)14(2)22(20-13)12-15-6-4-8-17(10-15)28-3/h4-11,21H,12H2,1-3H3
InChIKeyFVEVRRMMVDDNDM-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.27
Rot. Bonds7

About N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 22206344) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
PubChem CID22206344
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)c1
InChIInChI=1S/C19H20N4O5S/c1-13-19(21-29(26,27)18-9-5-7-16(11-18)23(24)25)14(2)22(20-13)12-15-6-4-8-17(10-15)28-3/h4-11,21H,12H2,1-3H3
InChIKeyFVEVRRMMVDDNDM-UHFFFAOYSA-N
XLogP3.27
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
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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Related Compounds

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22206332
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206352
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-8-sulfonamide
CID 22206350
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-2,4-dimethoxybenzenesulfonamide
CID 22203103
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 81166036
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclobutanecarboxamide
CID 35592842
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide (CID 22206344) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide is COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide?
The InChIKey is FVEVRRMMVDDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-13-19(21-29(26,27)18-9-5-7-16(11-18)23(24)25)14(2)22(20-13)12-15-6-4-8-17(10-15)28-3/h4-11,21H,12H2,1-3H3.
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide?
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).