N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C25H27F3N4O4S — CID 90656813

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H27F3N4O4S/c1-16(2)32-15-21(23(30-32)18-5-7-19(8-6-18)25(26,27)28)24(33)29-20-9-4-17(3)22(14-20)37(34,35)31-10-12-36-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,29,33)
InChIKeyISHGZEDRYMCAED-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.73
Rot. Bonds6

About N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 90656813) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID90656813
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2cn(C(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H27F3N4O4S/c1-16(2)32-15-21(23(30-32)18-5-7-19(8-6-18)25(26,27)28)24(33)29-20-9-4-17(3)22(14-20)37(34,35)31-10-12-36-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,29,33)
InChIKeyISHGZEDRYMCAED-UHFFFAOYSA-N
XLogP4.73
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.73
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)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 90656813) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2cn(C(C)C)nc2-c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is ISHGZEDRYMCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-16(2)32-15-21(23(30-32)18-5-7-19(8-6-18)25(26,27)28)24(33)29-20-9-4-17(3)22(14-20)37(34,35)31-10-12-36-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,29,33).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 4.73, 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)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90656813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).