[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone

C23H31N5O8S — CID 83286080

IUPAC[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H31N5O8S/c1-16-20(21(29)25-7-11-34-12-8-25)24-27(23(2,3)4)22(16)36-18-6-5-17(28(30)31)15-19(18)37(32,33)26-9-13-35-14-10-26/h5-6,15H,7-14H2,1-4H3
InChIKeySYXVKAFPGBSBNH-UHFFFAOYSA-N
MW537.60 g/mol
LogP2.14
Rot. Bonds6

About [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone

[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 83286080) has the molecular formula C23H31N5O8S and a molecular weight of 537.60 g/mol. Its IUPAC name is [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID83286080
Molecular FormulaC23H31N5O8S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Name[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H31N5O8S/c1-16-20(21(29)25-7-11-34-12-8-25)24-27(23(2,3)4)22(16)36-18-6-5-17(28(30)31)15-19(18)37(32,33)26-9-13-35-14-10-26/h5-6,15H,7-14H2,1-4H3
InChIKeySYXVKAFPGBSBNH-UHFFFAOYSA-N
XLogP2.14
TPSA146.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 83272547
1-tert-butyl-N-cyclopropyl-4-methyl-5-(4-nitro-2-pyrrolidin-1-ylsulfonylphenoxy)pyrazole-3-carboxamide
CID 71958986
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362
N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 71958983
1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83285937

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone (CID 83286080) is [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)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)pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is SYXVKAFPGBSBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8S/c1-16-20(21(29)25-7-11-34-12-8-25)24-27(23(2,3)4)22(16)36-18-6-5-17(28(30)31)15-19(18)37(32,33)26-9-13-35-14-10-26/h5-6,15H,7-14H2,1-4H3.
What are the key properties of [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 537.60 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 83286080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).