(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide

C18H14F2N4O — CID 51101513

IUPAC(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C18H14F2N4O/c19-15-5-3-6-16(20)14(15)7-8-18(25)22-17-9-11-24(23-17)12-13-4-1-2-10-21-13/h1-11H,12H2,(H,22,23,25)/b8-7+
InChIKeyUSJIFHALFHYVOP-BQYQJAHWSA-N
MW340.33 g/mol
LogP3.26
Rot. Bonds5

About (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 51101513) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
PubChem CID51101513
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C18H14F2N4O/c19-15-5-3-6-16(20)14(15)7-8-18(25)22-17-9-11-24(23-17)12-13-4-1-2-10-21-13/h1-11H,12H2,(H,22,23,25)/b8-7+
InChIKeyUSJIFHALFHYVOP-BQYQJAHWSA-N
XLogP3.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide (CID 51101513) is (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide is O=C(/C=C/c1c(F)cccc1F)Nc1ccn(Cc2ccccn2)n1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is USJIFHALFHYVOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14F2N4O/c19-15-5-3-6-16(20)14(15)7-8-18(25)22-17-9-11-24(23-17)12-13-4-1-2-10-21-13/h1-11H,12H2,(H,22,23,25)/b8-7+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 340.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 51101513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).