(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C23H19N5O — CID 2104308

IUPAC(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccncc1
InChIInChI=1S/C23H19N5O/c29-22(26-15-18-10-13-24-14-11-18)9-8-20-17-28(21-6-2-1-3-7-21)27-23(20)19-5-4-12-25-16-19/h1-14,16-17H,15H2,(H,26,29)/b9-8+
InChIKeyOBDUHTOKIORFRN-CMDGGOBGSA-N
MW381.44 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 2104308) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID2104308
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccncc1
InChIInChI=1S/C23H19N5O/c29-22(26-15-18-10-13-24-14-11-18)9-8-20-17-28(21-6-2-1-3-7-21)27-23(20)19-5-4-12-25-16-19/h1-14,16-17H,15H2,(H,26,29)/b9-8+
InChIKeyOBDUHTOKIORFRN-CMDGGOBGSA-N
XLogP3.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 2104308) is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1ccncc1.
What is the InChIKey of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is OBDUHTOKIORFRN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H19N5O/c29-22(26-15-18-10-13-24-14-11-18)9-8-20-17-28(21-6-2-1-3-7-21)27-23(20)19-5-4-12-25-16-19/h1-14,16-17H,15H2,(H,26,29)/b9-8+.
What are the key properties of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 381.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2104308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).