N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide

C21H31N5O6S — CID 91633454

IUPACN-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)CC)c1C
InChIInChI=1S/C21H31N5O6S/c1-7-13(4)22-20(27)19-15(6)21(25(9-3)23-19)32-17-11-10-16(26(28)29)12-18(17)33(30,31)24-14(5)8-2/h10-14,24H,7-9H2,1-6H3,(H,22,27)
InChIKeyOWAFMZQSWIGMPK-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.52
Rot. Bonds11

About N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide

N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide (PubChem CID 91633454) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
PubChem CID91633454
Molecular FormulaC21H31N5O6S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC NameN-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)CC)c1C
InChIInChI=1S/C21H31N5O6S/c1-7-13(4)22-20(27)19-15(6)21(25(9-3)23-19)32-17-11-10-16(26(28)29)12-18(17)33(30,31)24-14(5)8-2/h10-14,24H,7-9H2,1-6H3,(H,22,27)
InChIKeyOWAFMZQSWIGMPK-UHFFFAOYSA-N
XLogP3.52
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-ethyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473488
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
N-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 98260646
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
1-ethyl-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473461
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98440601
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 98414987
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 71958952
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98274984
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 98251500

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide (CID 91633454) is N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide is CCC(C)NC(=O)c1nn(CC)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)CC)c1C.
What is the InChIKey of N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide?
The InChIKey is OWAFMZQSWIGMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6S/c1-7-13(4)22-20(27)19-15(6)21(25(9-3)23-19)32-17-11-10-16(26(28)29)12-18(17)33(30,31)24-14(5)8-2/h10-14,24H,7-9H2,1-6H3,(H,22,27).
What are the key properties of N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide?
N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 91633454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).