N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C20H19ClN4O6S — CID 19568182

IUPACN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H19ClN4O6S/c1-13-19(25(27)28)12-22-24(13)8-7-20(26)23-15-9-16(31-2)11-18(10-15)32(29,30)17-5-3-14(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3,(H,23,26)
InChIKeyHDOIEVAMMRLONE-UHFFFAOYSA-N
MW478.91 g/mol
LogP3.62
Rot. Bonds8

About N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19568182) has the molecular formula C20H19ClN4O6S and a molecular weight of 478.91 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19568182
Molecular FormulaC20H19ClN4O6S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H19ClN4O6S/c1-13-19(25(27)28)12-22-24(13)8-7-20(26)23-15-9-16(31-2)11-18(10-15)32(29,30)17-5-3-14(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3,(H,23,26)
InChIKeyHDOIEVAMMRLONE-UHFFFAOYSA-N
XLogP3.62
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19543847
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522306
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550046
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19568182) is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is COc1cc(NC(=O)CCn2ncc([N+](=O)[O-])c2C)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is HDOIEVAMMRLONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6S/c1-13-19(25(27)28)12-22-24(13)8-7-20(26)23-15-9-16(31-2)11-18(10-15)32(29,30)17-5-3-14(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3,(H,23,26).
What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 478.91 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).