2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile

C16H18F3N5O — CID 78318304

IUPAC2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C(C)(C)C#N
InChIInChI=1S/C16H18F3N5O/c1-9(2)24-13(15(3,4)8-20)6-11(23-24)10-5-12(14(21)22-7-10)25-16(17,18)19/h5-7,9H,1-4H3,(H2,21,22)
InChIKeyVANSRLYDDAUKLD-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.81
Rot. Bonds4

About 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile

2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile (PubChem CID 78318304) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile
PubChem CID78318304
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C(C)(C)C#N
InChIInChI=1S/C16H18F3N5O/c1-9(2)24-13(15(3,4)8-20)6-11(23-24)10-5-12(14(21)22-7-10)25-16(17,18)19/h5-7,9H,1-4H3,(H2,21,22)
InChIKeyVANSRLYDDAUKLD-UHFFFAOYSA-N
XLogP3.81
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile (CID 78318304) is 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile is CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C(C)(C)C#N.
What is the InChIKey of 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile?
The InChIKey is VANSRLYDDAUKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-9(2)24-13(15(3,4)8-20)6-11(23-24)10-5-12(14(21)22-7-10)25-16(17,18)19/h5-7,9H,1-4H3,(H2,21,22).
What are the key properties of 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile?
2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile has a molecular weight of 353.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 78318304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).