1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide

C26H31N5O7S — CID 71959580

IUPAC1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C26H31N5O7S/c1-17-8-7-9-21(18(17)2)30-26(19(3)24(28-30)25(32)27-12-15-37-4)38-22-11-10-20(31(33)34)16-23(22)39(35,36)29-13-5-6-14-29/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,32)
InChIKeyQORQUAXJUSXVIK-UHFFFAOYSA-N
MW557.63 g/mol
LogP3.66
Rot. Bonds10

About 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide

1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (PubChem CID 71959580) has the molecular formula C26H31N5O7S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
PubChem CID71959580
Molecular FormulaC26H31N5O7S
Molecular Weight557.63 g/mol
Exact Mass557.19
IUPAC Name1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C26H31N5O7S/c1-17-8-7-9-21(18(17)2)30-26(19(3)24(28-30)25(32)27-12-15-37-4)38-22-11-10-20(31(33)34)16-23(22)39(35,36)29-13-5-6-14-29/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,32)
InChIKeyQORQUAXJUSXVIK-UHFFFAOYSA-N
XLogP3.66
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 83283952
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 98414987
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98274984
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 71958952
N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 98260646
N-cyclopropyl-1-(2,5-dimethylphenyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71959103
1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]-N-propan-2-ylpyrazole-3-carboxamide
CID 83282061
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 98251500
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 98444990
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-propylpyrazole-3-carboxamide
CID 91633546
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 83276504
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide (CID 71959580) is 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is COCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
The InChIKey is QORQUAXJUSXVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7S/c1-17-8-7-9-21(18(17)2)30-26(19(3)24(28-30)25(32)27-12-15-37-4)38-22-11-10-20(31(33)34)16-23(22)39(35,36)29-13-5-6-14-29/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,32).
What are the key properties of 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide?
1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 71959580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).