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

C28H27ClN4O4S — CID 155098035

IUPAC1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C28H27ClN4O4S/c1-19-5-3-6-21(15-19)27-25(18-33(31-27)24-8-4-7-22(29)16-24)28(34)30-23-10-9-20(2)26(17-23)38(35,36)32-11-13-37-14-12-32/h3-10,15-18H,11-14H2,1-2H3,(H,30,34)
InChIKeyKTSPOFUXVFNPPH-UHFFFAOYSA-N
MW551.07 g/mol
LogP5.08
Rot. Bonds6

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

1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide (PubChem CID 155098035) 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-(3-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
PubChem CID155098035
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC Name1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C28H27ClN4O4S/c1-19-5-3-6-21(15-19)27-25(18-33(31-27)24-8-4-7-22(29)16-24)28(34)30-23-10-9-20(2)26(17-23)38(35,36)32-11-13-37-14-12-32/h3-10,15-18H,11-14H2,1-2H3,(H,30,34)
InChIKeyKTSPOFUXVFNPPH-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide (CID 155098035) is 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide is Cc1cccc(-c2nn(-c3cccc(Cl)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is KTSPOFUXVFNPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c1-19-5-3-6-21(15-19)27-25(18-33(31-27)24-8-4-7-22(29)16-24)28(34)30-23-10-9-20(2)26(17-23)38(35,36)32-11-13-37-14-12-32/h3-10,15-18H,11-14H2,1-2H3,(H,30,34).
What are the key properties of 1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(3-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-(3-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155098035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).