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

C26H32N4O5S — CID 90656809

IUPAC1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(CCCCO)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C26H32N4O5S/c1-19-5-8-21(9-6-19)25-23(18-29(28-25)11-3-4-14-31)26(32)27-22-10-7-20(2)24(17-22)36(33,34)30-12-15-35-16-13-30/h5-10,17-18,31H,3-4,11-16H2,1-2H3,(H,27,32)
InChIKeyVIVHUFLZAROTOQ-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.21
Rot. Bonds9

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

1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 90656809) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID90656809
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(CCCCO)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C26H32N4O5S/c1-19-5-8-21(9-6-19)25-23(18-29(28-25)11-3-4-14-31)26(32)27-22-10-7-20(2)24(17-22)36(33,34)30-12-15-35-16-13-30/h5-10,17-18,31H,3-4,11-16H2,1-2H3,(H,27,32)
InChIKeyVIVHUFLZAROTOQ-UHFFFAOYSA-N
XLogP3.21
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (CID 90656809) is 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is Cc1ccc(-c2nn(CCCCO)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is VIVHUFLZAROTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-19-5-8-21(9-6-19)25-23(18-29(28-25)11-3-4-14-31)26(32)27-22-10-7-20(2)24(17-22)36(33,34)30-12-15-35-16-13-30/h5-10,17-18,31H,3-4,11-16H2,1-2H3,(H,27,32).
What are the key properties of 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90656809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).