(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C18H16N4O2 — CID 130329009

IUPAC(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc(CO)cc1
InChIInChI=1S/C18H16N4O2/c23-12-13-1-4-16(5-2-13)22-18(24)6-3-14-9-19-8-7-17(14)15-10-20-21-11-15/h1-11,23H,12H2,(H,20,21)(H,22,24)/b6-3+
InChIKeyCLUSTVQTCWLTJU-ZZXKWVIFSA-N
MW320.35 g/mol
LogP2.62
Rot. Bonds5

About (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 130329009) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID130329009
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc(CO)cc1
InChIInChI=1S/C18H16N4O2/c23-12-13-1-4-16(5-2-13)22-18(24)6-3-14-9-19-8-7-17(14)15-10-20-21-11-15/h1-11,23H,12H2,(H,20,21)(H,22,24)/b6-3+
InChIKeyCLUSTVQTCWLTJU-ZZXKWVIFSA-N
XLogP2.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.62
H-Bond Donors ≤ 53
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)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 130329009) is (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc(CO)cc1.
What is the InChIKey of (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is CLUSTVQTCWLTJU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-12-13-1-4-16(5-2-13)22-18(24)6-3-14-9-19-8-7-17(14)15-10-20-21-11-15/h1-11,23H,12H2,(H,20,21)(H,22,24)/b6-3+.
What are the key properties of (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 320.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130329009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).