3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

C21H16N4O3 — CID 4265510

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c1-14-9-20(25(24-14)17-5-3-2-4-6-17)23-21(26)16(12-22)10-15-7-8-18-19(11-15)28-13-27-18/h2-11H,13H2,1H3,(H,23,26)
InChIKeyDURWVKSXJVJIRR-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.46
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide (PubChem CID 4265510) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
PubChem CID4265510
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCO3)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c1-14-9-20(25(24-14)17-5-3-2-4-6-17)23-21(26)16(12-22)10-15-7-8-18-19(11-15)28-13-27-18/h2-11H,13H2,1H3,(H,23,26)
InChIKeyDURWVKSXJVJIRR-UHFFFAOYSA-N
XLogP3.46
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 1269976
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 112979254
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 6046801
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide (CID 4265510) is 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide is Cc1cc(NC(=O)C(C#N)=Cc2ccc3c(c2)OCO3)n(-c2ccccc2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
The InChIKey is DURWVKSXJVJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-9-20(25(24-14)17-5-3-2-4-6-17)23-21(26)16(12-22)10-15-7-8-18-19(11-15)28-13-27-18/h2-11H,13H2,1H3,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide has a molecular weight of 372.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 4265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).