1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C18H15F3N4OS — CID 23093821

IUPAC1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1SCc1ccncc1
InChIInChI=1S/C18H15F3N4OS/c1-25-17(27-11-12-6-8-22-9-7-12)15(10-23-25)16(26)24-14-4-2-13(3-5-14)18(19,20)21/h2-10H,11H2,1H3,(H,24,26)
InChIKeyBUGQNAZCZVQOCT-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.38
Rot. Bonds5

About 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 23093821) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID23093821
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1SCc1ccncc1
InChIInChI=1S/C18H15F3N4OS/c1-25-17(27-11-12-6-8-22-9-7-12)15(10-23-25)16(26)24-14-4-2-13(3-5-14)18(19,20)21/h2-10H,11H2,1H3,(H,24,26)
InChIKeyBUGQNAZCZVQOCT-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 23093821) is 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1SCc1ccncc1.
What is the InChIKey of 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is BUGQNAZCZVQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-25-17(27-11-12-6-8-22-9-7-12)15(10-23-25)16(26)24-14-4-2-13(3-5-14)18(19,20)21/h2-10H,11H2,1H3,(H,24,26).
What are the key properties of 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 23093821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).