1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C31H31F3N4O4S — CID 144897531

IUPAC1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC=S(=O)(c1cc(NC(=O)c2cn(Cc3cccc(OC)c3)nc2-c2ccc(C(F)(F)F)cc2)ccc1C)N1CCOCC1
InChIInChI=1S/C31H31F3N4O4S/c1-21-7-12-25(18-28(21)43(3,40)38-13-15-42-16-14-38)35-30(39)27-20-37(19-22-5-4-6-26(17-22)41-2)36-29(27)23-8-10-24(11-9-23)31(32,33)34/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,35,39)
InChIKeyWWFPHHVRKABWGY-UHFFFAOYSA-N
MW612.67 g/mol
LogP5.51
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 144897531) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID144897531
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC=S(=O)(c1cc(NC(=O)c2cn(Cc3cccc(OC)c3)nc2-c2ccc(C(F)(F)F)cc2)ccc1C)N1CCOCC1
InChIInChI=1S/C31H31F3N4O4S/c1-21-7-12-25(18-28(21)43(3,40)38-13-15-42-16-14-38)35-30(39)27-20-37(19-22-5-4-6-26(17-22)41-2)36-29(27)23-8-10-24(11-9-23)31(32,33)34/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,35,39)
InChIKeyWWFPHHVRKABWGY-UHFFFAOYSA-N
XLogP5.51
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 144897531) is 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is C=S(=O)(c1cc(NC(=O)c2cn(Cc3cccc(OC)c3)nc2-c2ccc(C(F)(F)F)cc2)ccc1C)N1CCOCC1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is WWFPHHVRKABWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-21-7-12-25(18-28(21)43(3,40)38-13-15-42-16-14-38)35-30(39)27-20-37(19-22-5-4-6-26(17-22)41-2)36-29(27)23-8-10-24(11-9-23)31(32,33)34/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,35,39).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144897531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).