(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C16H15F3N4 — CID 47046234

IUPAC(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)c1nn(C)cc1/C=C(/C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H15F3N4/c1-10(2)15-12(9-23(3)22-15)6-11(7-20)14-5-4-13(8-21-14)16(17,18)19/h4-6,8-10H,1-3H3/b11-6-
InChIKeyGLOQVRQRBJGCFR-WDZFZDKYSA-N
MW320.32 g/mol
LogP4.02
Rot. Bonds3

About (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 47046234) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID47046234
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)c1nn(C)cc1/C=C(/C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H15F3N4/c1-10(2)15-12(9-23(3)22-15)6-11(7-20)14-5-4-13(8-21-14)16(17,18)19/h4-6,8-10H,1-3H3/b11-6-
InChIKeyGLOQVRQRBJGCFR-WDZFZDKYSA-N
XLogP4.02
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 47046234) is (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is CC(C)c1nn(C)cc1/C=C(/C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is GLOQVRQRBJGCFR-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-10(2)15-12(9-23(3)22-15)6-11(7-20)14-5-4-13(8-21-14)16(17,18)19/h4-6,8-10H,1-3H3/b11-6-.
What are the key properties of (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 320.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 47046234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).