(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide

C24H22N4O3 — CID 18829985

IUPAC(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3/c1-2-10-26-24(29)18(15-25)13-19-16-28(20-6-4-3-5-7-20)27-23(19)17-8-9-21-22(14-17)31-12-11-30-21/h3-9,13-14,16H,2,10-12H2,1H3,(H,26,29)/b18-13+
InChIKeyQOQOIRILEJCSHD-QGOAFFKASA-N
MW414.47 g/mol
LogP3.74
Rot. Bonds6

About (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide

(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide (PubChem CID 18829985) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
PubChem CID18829985
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3/c1-2-10-26-24(29)18(15-25)13-19-16-28(20-6-4-3-5-7-20)27-23(19)17-8-9-21-22(14-17)31-12-11-30-21/h3-9,13-14,16H,2,10-12H2,1H3,(H,26,29)/b18-13+
InChIKeyQOQOIRILEJCSHD-QGOAFFKASA-N
XLogP3.74
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.74
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)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
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
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963
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
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-(1,3-thiazol-2-yl)prop-2-enamide
CID 2093139
2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4082942
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 4671125
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide (CID 18829985) is (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide?
The InChIKey is QOQOIRILEJCSHD-QGOAFFKASA-N. The full InChI is InChI=1S/C24H22N4O3/c1-2-10-26-24(29)18(15-25)13-19-16-28(20-6-4-3-5-7-20)27-23(19)17-8-9-21-22(14-17)31-12-11-30-21/h3-9,13-14,16H,2,10-12H2,1H3,(H,26,29)/b18-13+.
What are the key properties of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide?
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide has a molecular weight of 414.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide is sourced from PubChem (CID 18829985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).