(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide

C19H16N4O3 — CID 51101568

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C19H16N4O3/c24-19(7-5-14-4-6-16-17(11-14)26-13-25-16)21-18-8-10-23(22-18)12-15-3-1-2-9-20-15/h1-11H,12-13H2,(H,21,22,24)/b7-5+
InChIKeyRGJMAJKTPFRJNJ-FNORWQNLSA-N
MW348.36 g/mol
LogP2.71
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 51101568) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
PubChem CID51101568
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C19H16N4O3/c24-19(7-5-14-4-6-16-17(11-14)26-13-25-16)21-18-8-10-23(22-18)12-15-3-1-2-9-20-15/h1-11H,12-13H2,(H,21,22,24)/b7-5+
InChIKeyRGJMAJKTPFRJNJ-FNORWQNLSA-N
XLogP2.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.71
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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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
CID 51118233
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 52817236
(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101513
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
3-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide
CID 51101562
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288831
4-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 51101514
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide (CID 51101568) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccn(Cc2ccccn2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is RGJMAJKTPFRJNJ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-19(7-5-14-4-6-16-17(11-14)26-13-25-16)21-18-8-10-23(22-18)12-15-3-1-2-9-20-15/h1-11H,12-13H2,(H,21,22,24)/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 51101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).