N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C30H29F3N4O4S — CID 90656808

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C30H29F3N4O4S/c1-20-6-9-23(10-7-20)28-26(19-36(35-28)18-22-4-3-5-24(16-22)30(31,32)33)29(38)34-25-11-8-21(2)27(17-25)42(39,40)37-12-14-41-15-13-37/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
InChIKeyMKJQGOXHYLZPAP-UHFFFAOYSA-N
MW598.65 g/mol
LogP5.51
Rot. Bonds7

About N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 90656808) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID90656808
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C30H29F3N4O4S/c1-20-6-9-23(10-7-20)28-26(19-36(35-28)18-22-4-3-5-24(16-22)30(31,32)33)29(38)34-25-11-8-21(2)27(17-25)42(39,40)37-12-14-41-15-13-37/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
InChIKeyMKJQGOXHYLZPAP-UHFFFAOYSA-N
XLogP5.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.51
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-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 90656808) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cc1ccc(-c2nn(Cc3cccc(C(F)(F)F)c3)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-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is MKJQGOXHYLZPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-20-6-9-23(10-7-20)28-26(19-36(35-28)18-22-4-3-5-24(16-22)30(31,32)33)29(38)34-25-11-8-21(2)27(17-25)42(39,40)37-12-14-41-15-13-37/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 5.51, 7 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-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90656808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).