1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide

C22H33N5O6S — CID 71958983

IUPAC1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)23-19(28)18-14(3)20(26(24-18)22(7,8)9)33-16-11-10-15(27(29)30)12-17(16)34(31,32)25-21(4,5)6/h10-13,25H,1-9H3,(H,23,28)
InChIKeyWVODEBLOPYSXIL-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.86
Rot. Bonds7

About 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 71958983) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID71958983
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Name1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-13(2)23-19(28)18-14(3)20(26(24-18)22(7,8)9)33-16-11-10-15(27(29)30)12-17(16)34(31,32)25-21(4,5)6/h10-13,25H,1-9H3,(H,23,28)
InChIKeyWVODEBLOPYSXIL-UHFFFAOYSA-N
XLogP3.86
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.86
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'}

Analyze 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 71958957
1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83285937
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 97473385
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-cyclopropyl-4-methylpyrazole-3-carboxamide
CID 97473392
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
1-tert-butyl-N-cyclopropyl-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83285887
1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71958986
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441129
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441133
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 98444290
N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide (CID 71958983) is 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is WVODEBLOPYSXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-13(2)23-19(28)18-14(3)20(26(24-18)22(7,8)9)33-16-11-10-15(27(29)30)12-17(16)34(31,32)25-21(4,5)6/h10-13,25H,1-9H3,(H,23,28).
What are the key properties of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 71958983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).