(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C15H16F2N4OS — CID 97248946

IUPAC(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1
InChIInChI=1S/C15H16F2N4OS/c1-8(2)5-21-6-11(14(16)17)12(20-21)13(22)10(4-18)15-19-9(3)7-23-15/h6-8,10,14H,5H2,1-3H3/t10-/m0/s1
InChIKeyQTGRNCAXVOBDJF-JTQLQIEISA-N
MW338.38 g/mol
LogP3.73
Rot. Bonds6

About (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 97248946) has the molecular formula C15H16F2N4OS and a molecular weight of 338.38 g/mol. Its IUPAC name is (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID97248946
Molecular FormulaC15H16F2N4OS
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1
InChIInChI=1S/C15H16F2N4OS/c1-8(2)5-21-6-11(14(16)17)12(20-21)13(22)10(4-18)15-19-9(3)7-23-15/h6-8,10,14H,5H2,1-3H3/t10-/m0/s1
InChIKeyQTGRNCAXVOBDJF-JTQLQIEISA-N
XLogP3.73
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 97248946) is (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc([C@@H](C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1.
What is the InChIKey of (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is QTGRNCAXVOBDJF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F2N4OS/c1-8(2)5-21-6-11(14(16)17)12(20-21)13(22)10(4-18)15-19-9(3)7-23-15/h6-8,10,14H,5H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 338.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(difluoromethyl)-1-(2-methylpropyl)pyrazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97248946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).