5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile

C13H9F3N4OS — CID 11537154

IUPAC5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccc(C(F)(F)F)cc2)c(N)c1C#N
InChIInChI=1S/C13H9F3N4OS/c1-22-11-9(6-17)10(18)20(19-11)12(21)7-2-4-8(5-3-7)13(14,15)16/h2-5H,18H2,1H3
InChIKeyPZJJBAJZWXYEDZ-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.77
Rot. Bonds2

About 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile

5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile (PubChem CID 11537154) has the molecular formula C13H9F3N4OS and a molecular weight of 326.30 g/mol. Its IUPAC name is 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
PubChem CID11537154
Molecular FormulaC13H9F3N4OS
Molecular Weight326.30 g/mol
Exact Mass326.04
IUPAC Name5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)c2ccc(C(F)(F)F)cc2)c(N)c1C#N
InChIInChI=1S/C13H9F3N4OS/c1-22-11-9(6-17)10(18)20(19-11)12(21)7-2-4-8(5-3-7)13(14,15)16/h2-5H,18H2,1H3
InChIKeyPZJJBAJZWXYEDZ-UHFFFAOYSA-N
XLogP2.77
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile (CID 11537154) is 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile is CSc1nn(C(=O)c2ccc(C(F)(F)F)cc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
The InChIKey is PZJJBAJZWXYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS/c1-22-11-9(6-17)10(18)20(19-11)12(21)7-2-4-8(5-3-7)13(14,15)16/h2-5H,18H2,1H3.
What are the key properties of 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile?
5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 11537154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).