1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide

C19H27N5O6S — CID 83285937

IUPAC1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
SMILESCc1c(C(N)=O)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C19H27N5O6S/c1-11(2)10-21-31(28,29)15-9-13(24(26)27)7-8-14(15)30-18-12(3)16(17(20)25)22-23(18)19(4,5)6/h7-9,11,21H,10H2,1-6H3,(H2,20,25)
InChIKeyYNMLARUSTXULMX-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.68
Rot. Bonds8

About 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide

1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide (PubChem CID 83285937) has the molecular formula C19H27N5O6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
PubChem CID83285937
Molecular FormulaC19H27N5O6S
Molecular Weight453.52 g/mol
Exact Mass453.17
IUPAC Name1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
SMILESCc1c(C(N)=O)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C19H27N5O6S/c1-11(2)10-21-31(28,29)15-9-13(24(26)27)7-8-14(15)30-18-12(3)16(17(20)25)22-23(18)19(4,5)6/h7-9,11,21H,10H2,1-6H3,(H2,20,25)
InChIKeyYNMLARUSTXULMX-UHFFFAOYSA-N
XLogP2.68
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.68
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-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 71958983
1-tert-butyl-N-cyclopropyl-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83285887
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
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
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 98444290
1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83280414
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
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide (CID 83285937) is 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide is Cc1c(C(N)=O)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The InChIKey is YNMLARUSTXULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6S/c1-11(2)10-21-31(28,29)15-9-13(24(26)27)7-8-14(15)30-18-12(3)16(17(20)25)22-23(18)19(4,5)6/h7-9,11,21H,10H2,1-6H3,(H2,20,25).
What are the key properties of 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide is sourced from PubChem (CID 83285937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).