N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide

C23H33N5O7S — CID 83286082

IUPACN-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C23H33N5O7S/c1-7-15(2)24-21(29)20-16(3)22(27(25-20)23(4,5)6)35-18-9-8-17(28(30)31)14-19(18)36(32,33)26-10-12-34-13-11-26/h8-9,14-15H,7,10-13H2,1-6H3,(H,24,29)
InChIKeyAHQITPUJPKBHIX-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.20
Rot. Bonds8

About N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide

N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide (PubChem CID 83286082) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
PubChem CID83286082
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC NameN-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C23H33N5O7S/c1-7-15(2)24-21(29)20-16(3)22(27(25-20)23(4,5)6)35-18-9-8-17(28(30)31)14-19(18)36(32,33)26-10-12-34-13-11-26/h8-9,14-15H,7,10-13H2,1-6H3,(H,24,29)
InChIKeyAHQITPUJPKBHIX-UHFFFAOYSA-N
XLogP3.20
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.20
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

[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 83272547
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-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-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
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 71958983
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-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 98444290
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 N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide (CID 83286082) is N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide is CCC(C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C.
What is the InChIKey of N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The InChIKey is AHQITPUJPKBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-7-15(2)24-21(29)20-16(3)22(27(25-20)23(4,5)6)35-18-9-8-17(28(30)31)14-19(18)36(32,33)26-10-12-34-13-11-26/h8-9,14-15H,7,10-13H2,1-6H3,(H,24,29).
What are the key properties of N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide?
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 83286082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).