N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C26H26F3N5O2S — CID 22227897

IUPACN-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCCCN3CCOCC3)c(C#N)c2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N5O2S/c1-18-23(17-31-34(18)22-6-3-20(4-7-22)26(27,28)29)25(35)32-21-5-8-24(19(15-21)16-30)37-14-2-9-33-10-12-36-13-11-33/h3-8,15,17H,2,9-14H2,1H3,(H,32,35)
InChIKeyLXFGEFRVUSQTOG-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.14
Rot. Bonds8

About N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 22227897) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID22227897
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.59 g/mol
Exact Mass529.18
IUPAC NameN-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCCCN3CCOCC3)c(C#N)c2)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F3N5O2S/c1-18-23(17-31-34(18)22-6-3-20(4-7-22)26(27,28)29)25(35)32-21-5-8-24(19(15-21)16-30)37-14-2-9-33-10-12-36-13-11-33/h3-8,15,17H,2,9-14H2,1H3,(H,32,35)
InChIKeyLXFGEFRVUSQTOG-UHFFFAOYSA-N
XLogP5.14
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 22227897) is N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(SCCCN3CCOCC3)c(C#N)c2)cnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is LXFGEFRVUSQTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c1-18-23(17-31-34(18)22-6-3-20(4-7-22)26(27,28)29)25(35)32-21-5-8-24(19(15-21)16-30)37-14-2-9-33-10-12-36-13-11-33/h3-8,15,17H,2,9-14H2,1H3,(H,32,35).
What are the key properties of N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 22227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).