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

C28H28N4O4S — CID 4230997

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-20-8-11-22(12-9-20)27-25(19-32(30-27)24-6-4-3-5-7-24)28(33)29-23-13-10-21(2)26(18-23)37(34,35)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33)
InChIKeyCZINSDVPNPAXDU-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.43
Rot. Bonds6

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

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 4230997) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID4230997
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-20-8-11-22(12-9-20)27-25(19-32(30-27)24-6-4-3-5-7-24)28(33)29-23-13-10-21(2)26(18-23)37(34,35)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33)
InChIKeyCZINSDVPNPAXDU-UHFFFAOYSA-N
XLogP4.43
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (CID 4230997) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is CZINSDVPNPAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-20-8-11-22(12-9-20)27-25(19-32(30-27)24-6-4-3-5-7-24)28(33)29-23-13-10-21(2)26(18-23)37(34,35)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 4230997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).