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

C28H27ClN4O4S — CID 90656823

IUPAC1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)
InChIKeyXLQZBBOMROPONO-UHFFFAOYSA-N
MW551.07 g/mol
LogP5.08
Rot. Bonds6

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

1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 90656823) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID90656823
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC Name1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)
InChIKeyXLQZBBOMROPONO-UHFFFAOYSA-N
XLogP5.08
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.07
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide (CID 90656823) is 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is XLQZBBOMROPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34).
What are the key properties of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 551.07 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90656823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).