3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

C13H14F3N7 — CID 67814206

IUPAC3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H14F3N7/c1-8-10(7-23(22-8)5-3-4-17)20-12-19-6-9(13(14,15)16)11(18-2)21-12/h6-7H,3,5H2,1-2H3,(H2,18,19,20,21)
InChIKeyYCILXEGUNDPVFC-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.70
Rot. Bonds5

About 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile

3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (PubChem CID 67814206) has the molecular formula C13H14F3N7 and a molecular weight of 325.30 g/mol. Its IUPAC name is 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
PubChem CID67814206
Molecular FormulaC13H14F3N7
Molecular Weight325.30 g/mol
Exact Mass325.13
IUPAC Name3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
SMILESCNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H14F3N7/c1-8-10(7-23(22-8)5-3-4-17)20-12-19-6-9(13(14,15)16)11(18-2)21-12/h6-7H,3,5H2,1-2H3,(H2,18,19,20,21)
InChIKeyYCILXEGUNDPVFC-UHFFFAOYSA-N
XLogP2.70
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile (CID 67814206) is 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is CNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
The InChIKey is YCILXEGUNDPVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N7/c1-8-10(7-23(22-8)5-3-4-17)20-12-19-6-9(13(14,15)16)11(18-2)21-12/h6-7H,3,5H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile?
3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile has a molecular weight of 325.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 67814206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).