1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C27H30F3N5O7S — CID 83272547

IUPAC1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C27H30F3N5O7S/c1-17-23(24(36)31-16-18-6-5-7-19(14-18)27(28,29)30)32-34(26(2,3)4)25(17)42-21-9-8-20(35(37)38)15-22(21)43(39,40)33-10-12-41-13-11-33/h5-9,14-15H,10-13,16H2,1-4H3,(H,31,36)
InChIKeyRQTGJKIPEDVGPZ-UHFFFAOYSA-N
MW625.63 g/mol
LogP4.62
Rot. Bonds8

About 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 83272547) has the molecular formula C27H30F3N5O7S and a molecular weight of 625.63 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID83272547
Molecular FormulaC27H30F3N5O7S
Molecular Weight625.63 g/mol
Exact Mass625.18
IUPAC Name1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C27H30F3N5O7S/c1-17-23(24(36)31-16-18-6-5-7-19(14-18)27(28,29)30)32-34(26(2,3)4)25(17)42-21-9-8-20(35(37)38)15-22(21)43(39,40)33-10-12-41-13-11-33/h5-9,14-15H,10-13,16H2,1-4H3,(H,31,36)
InChIKeyRQTGJKIPEDVGPZ-UHFFFAOYSA-N
XLogP4.62
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.63
LogP ≤ 54.62
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

N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
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]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 99666964
4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 83272828
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 98444290
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-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 71958957
1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 83272547) is 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is RQTGJKIPEDVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O7S/c1-17-23(24(36)31-16-18-6-5-7-19(14-18)27(28,29)30)32-34(26(2,3)4)25(17)42-21-9-8-20(35(37)38)15-22(21)43(39,40)33-10-12-41-13-11-33/h5-9,14-15H,10-13,16H2,1-4H3,(H,31,36).
What are the key properties of 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 625.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 83272547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).