(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C21H16N4O3 — CID 2361702

IUPAC(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C21H16N4O3/c22-12-15(21(23)26)10-16-13-25(17-4-2-1-3-5-17)24-20(16)14-6-7-18-19(11-14)28-9-8-27-18/h1-7,10-11,13H,8-9H2,(H2,23,26)/b15-10-
InChIKeyWDXKBDHXMGPMNR-GDNBJRDFSA-N
MW372.38 g/mol
LogP2.70
Rot. Bonds4

About (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2361702) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2361702
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C21H16N4O3/c22-12-15(21(23)26)10-16-13-25(17-4-2-1-3-5-17)24-20(16)14-6-7-18-19(11-14)28-9-8-27-18/h1-7,10-11,13H,8-9H2,(H2,23,26)/b15-10-
InChIKeyWDXKBDHXMGPMNR-GDNBJRDFSA-N
XLogP2.70
TPSA103.16 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 ≤ 52.70
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'}

Analyze (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
CID 18829985
4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
CID 6148313
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3888088
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2093139
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2361702) is (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(N)=O.
What is the InChIKey of (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WDXKBDHXMGPMNR-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-12-15(21(23)26)10-16-13-25(17-4-2-1-3-5-17)24-20(16)14-6-7-18-19(11-14)28-9-8-27-18/h1-7,10-11,13H,8-9H2,(H2,23,26)/b15-10-.
What are the key properties of (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 372.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2361702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).