5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C24H19F3N4OS — CID 30767676

IUPAC5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4OS/c1-16-22(14-29-31(16)20-6-2-5-18(12-20)24(25,26)27)23(32)30-19-7-9-21(10-8-19)33-15-17-4-3-11-28-13-17/h2-14H,15H2,1H3,(H,30,32)
InChIKeyHRQAGYSRKKBJBK-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.14
Rot. Bonds6

About 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 30767676) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID30767676
Molecular FormulaC24H19F3N4OS
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4OS/c1-16-22(14-29-31(16)20-6-2-5-18(12-20)24(25,26)27)23(32)30-19-7-9-21(10-8-19)33-15-17-4-3-11-28-13-17/h2-14H,15H2,1H3,(H,30,32)
InChIKeyHRQAGYSRKKBJBK-UHFFFAOYSA-N
XLogP6.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 30767676) is 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(SCc3cccnc3)cc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is HRQAGYSRKKBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c1-16-22(14-29-31(16)20-6-2-5-18(12-20)24(25,26)27)23(32)30-19-7-9-21(10-8-19)33-15-17-4-3-11-28-13-17/h2-14H,15H2,1H3,(H,30,32).
What are the key properties of 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 30767676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).