(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C19H16N4O3 — CID 126568678

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H16N4O3/c1-23-11-14(10-21-23)16-6-7-20-9-13(16)2-5-19(24)22-15-3-4-17-18(8-15)26-12-25-17/h2-11H,12H2,1H3,(H,22,24)/b5-2+
InChIKeyPWVFQMIYAKTAOI-GORDUTHDSA-N
MW348.36 g/mol
LogP2.86
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568678) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568678
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H16N4O3/c1-23-11-14(10-21-23)16-6-7-20-9-13(16)2-5-19(24)22-15-3-4-17-18(8-15)26-12-25-17/h2-11H,12H2,1H3,(H,22,24)/b5-2+
InChIKeyPWVFQMIYAKTAOI-GORDUTHDSA-N
XLogP2.86
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568678) is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is PWVFQMIYAKTAOI-GORDUTHDSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-23-11-14(10-21-23)16-6-7-20-9-13(16)2-5-19(24)22-15-3-4-17-18(8-15)26-12-25-17/h2-11H,12H2,1H3,(H,22,24)/b5-2+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).