4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide

C28H27N5O7S — CID 83277178

IUPAC4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nn(-c3ccccc3)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c2C)c1
InChIInChI=1S/C28H27N5O7S/c1-19-7-6-8-21(17-19)29-27(34)26-20(2)28(32(30-26)22-9-4-3-5-10-22)40-24-12-11-23(33(35)36)18-25(24)41(37,38)31-13-15-39-16-14-31/h3-12,17-18H,13-16H2,1-2H3,(H,29,34)
InChIKeyAAVNEHHIMQXGNV-UHFFFAOYSA-N
MW577.62 g/mol
LogP4.46
Rot. Bonds8

About 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide

4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide (PubChem CID 83277178) has the molecular formula C28H27N5O7S and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
PubChem CID83277178
Molecular FormulaC28H27N5O7S
Molecular Weight577.62 g/mol
Exact Mass577.16
IUPAC Name4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nn(-c3ccccc3)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c2C)c1
InChIInChI=1S/C28H27N5O7S/c1-19-7-6-8-21(17-19)29-27(34)26-20(2)28(32(30-26)22-9-4-3-5-10-22)40-24-12-11-23(33(35)36)18-25(24)41(37,38)31-13-15-39-16-14-31/h3-12,17-18H,13-16H2,1-2H3,(H,29,34)
InChIKeyAAVNEHHIMQXGNV-UHFFFAOYSA-N
XLogP4.46
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294
N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959103
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959580
1-(3-fluorophenyl)-5-[4-[(3-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276442
1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 83272547

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide (CID 83277178) is 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide is Cc1cccc(NC(=O)c2nn(-c3ccccc3)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c2C)c1.
What is the InChIKey of 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide?
The InChIKey is AAVNEHHIMQXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O7S/c1-19-7-6-8-21(17-19)29-27(34)26-20(2)28(32(30-26)22-9-4-3-5-10-22)40-24-12-11-23(33(35)36)18-25(24)41(37,38)31-13-15-39-16-14-31/h3-12,17-18H,13-16H2,1-2H3,(H,29,34).
What are the key properties of 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide?
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 83277178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).