(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C24H20N4O2 — CID 9300823

IUPAC(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(CO)c1
InChIInChI=1S/C24H20N4O2/c29-17-18-6-4-8-21(14-18)26-23(30)12-11-20-16-28(22-9-2-1-3-10-22)27-24(20)19-7-5-13-25-15-19/h1-16,29H,17H2,(H,26,30)/b12-11+
InChIKeyHOJNAECZANQCQN-VAWYXSNFSA-N
MW396.45 g/mol
LogP4.08
Rot. Bonds6

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

(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 9300823) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID9300823
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(CO)c1
InChIInChI=1S/C24H20N4O2/c29-17-18-6-4-8-21(14-18)26-23(30)12-11-20-16-28(22-9-2-1-3-10-22)27-24(20)19-7-5-13-25-15-19/h1-16,29H,17H2,(H,26,30)/b12-11+
InChIKeyHOJNAECZANQCQN-VAWYXSNFSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
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)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 9300823) is (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1cccc(CO)c1.
What is the InChIKey of (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HOJNAECZANQCQN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-17-18-6-4-8-21(14-18)26-23(30)12-11-20-16-28(22-9-2-1-3-10-22)27-24(20)19-7-5-13-25-15-19/h1-16,29H,17H2,(H,26,30)/b12-11+.
What are the key properties of (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(hydroxymethyl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9300823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).