1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide

C26H32N4O4S — CID 90656828

IUPAC1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCCCCn1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C26H32N4O4S/c1-4-5-12-29-18-23(25(28-29)21-9-6-19(2)7-10-21)26(31)27-22-11-8-20(3)24(17-22)35(32,33)30-13-15-34-16-14-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,27,31)
InChIKeyZVODXZMLMYFNDI-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.24
Rot. Bonds8

About 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide

1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 90656828) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID90656828
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCCCCn1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C26H32N4O4S/c1-4-5-12-29-18-23(25(28-29)21-9-6-19(2)7-10-21)26(31)27-22-11-8-20(3)24(17-22)35(32,33)30-13-15-34-16-14-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,27,31)
InChIKeyZVODXZMLMYFNDI-UHFFFAOYSA-N
XLogP4.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (CID 90656828) is 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is CCCCn1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is ZVODXZMLMYFNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-5-12-29-18-23(25(28-29)21-9-6-19(2)7-10-21)26(31)27-22-11-8-20(3)24(17-22)35(32,33)30-13-15-34-16-14-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,27,31).
What are the key properties of 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90656828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).