N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide

C18H15ClN4O6S — CID 17026778

IUPACN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN4O6S/c1-22-10-16(23(25)26)17(21-22)18(24)20-12-7-13(29-2)9-15(8-12)30(27,28)14-5-3-11(19)4-6-14/h3-10H,1-2H3,(H,20,24)
InChIKeyRKETYBZHJWTOAZ-UHFFFAOYSA-N
MW450.86 g/mol
LogP3.08
Rot. Bonds6

About N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 17026778) has the molecular formula C18H15ClN4O6S and a molecular weight of 450.86 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID17026778
Molecular FormulaC18H15ClN4O6S
Molecular Weight450.86 g/mol
Exact Mass450.04
IUPAC NameN-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H15ClN4O6S/c1-22-10-16(23(25)26)17(21-22)18(24)20-12-7-13(29-2)9-15(8-12)30(27,28)14-5-3-11(19)4-6-14/h3-10H,1-2H3,(H,20,24)
InChIKeyRKETYBZHJWTOAZ-UHFFFAOYSA-N
XLogP3.08
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 53.08
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

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-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267765
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550046
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458157
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-ethylpyrazole-4-carboxamide
CID 19281153
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19543847
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
CID 19273859
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 17026778) is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide is COc1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is RKETYBZHJWTOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O6S/c1-22-10-16(23(25)26)17(21-22)18(24)20-12-7-13(29-2)9-15(8-12)30(27,28)14-5-3-11(19)4-6-14/h3-10H,1-2H3,(H,20,24).
What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 450.86 g/mol, XLogP of 3.08, 6 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]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 17026778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).