(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C20H18N4O3 — CID 126568448

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H18N4O3/c1-24-13-15(12-22-24)17-6-7-21-11-14(17)2-5-20(25)23-16-3-4-18-19(10-16)27-9-8-26-18/h2-7,10-13H,8-9H2,1H3,(H,23,25)/b5-2+
InChIKeyCKWWIHABJVDBMK-GORDUTHDSA-N
MW362.39 g/mol
LogP2.91
Rot. Bonds4

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568448) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568448
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C20H18N4O3/c1-24-13-15(12-22-24)17-6-7-21-11-14(17)2-5-20(25)23-16-3-4-18-19(10-16)27-9-8-26-18/h2-7,10-13H,8-9H2,1H3,(H,23,25)/b5-2+
InChIKeyCKWWIHABJVDBMK-GORDUTHDSA-N
XLogP2.91
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.91
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568448) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is CKWWIHABJVDBMK-GORDUTHDSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-24-13-15(12-22-24)17-6-7-21-11-14(17)2-5-20(25)23-16-3-4-18-19(10-16)27-9-8-26-18/h2-7,10-13H,8-9H2,1H3,(H,23,25)/b5-2+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).