(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C19H17N5O — CID 130329338

IUPAC(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C19H17N5O/c25-19(24-17-3-1-13-8-21-10-15(13)7-17)4-2-14-9-20-6-5-18(14)16-11-22-23-12-16/h1-7,9,11-12,21H,8,10H2,(H,22,23)(H,24,25)/b4-2+
InChIKeyVUQVIWIUWMVSKO-DUXPYHPUSA-N
MW331.38 g/mol
LogP2.73
Rot. Bonds4

About (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 130329338) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID130329338
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C19H17N5O/c25-19(24-17-3-1-13-8-21-10-15(13)7-17)4-2-14-9-20-6-5-18(14)16-11-22-23-12-16/h1-7,9,11-12,21H,8,10H2,(H,22,23)(H,24,25)/b4-2+
InChIKeyVUQVIWIUWMVSKO-DUXPYHPUSA-N
XLogP2.73
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.73
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-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 130329338) is (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc2c(c1)CNC2.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is VUQVIWIUWMVSKO-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H17N5O/c25-19(24-17-3-1-13-8-21-10-15(13)7-17)4-2-14-9-20-6-5-18(14)16-11-22-23-12-16/h1-7,9,11-12,21H,8,10H2,(H,22,23)(H,24,25)/b4-2+.
What are the key properties of (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 331.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-isoindol-5-yl)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130329338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).