(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C22H18N4O5 — CID 51138292

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H18N4O5/c1-28-17-5-3-13(8-19(17)29-2)21-15(11-24-26-21)7-14(10-23)22(27)25-16-4-6-18-20(9-16)31-12-30-18/h3-9,11H,12H2,1-2H3,(H,24,26)(H,25,27)/b14-7+
InChIKeyCYMKTZCEJUNAQM-VGOFMYFVSA-N
MW418.41 g/mol
LogP3.37
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 51138292) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID51138292
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H18N4O5/c1-28-17-5-3-13(8-19(17)29-2)21-15(11-24-26-21)7-14(10-23)22(27)25-16-4-6-18-20(9-16)31-12-30-18/h3-9,11H,12H2,1-2H3,(H,24,26)(H,25,27)/b14-7+
InChIKeyCYMKTZCEJUNAQM-VGOFMYFVSA-N
XLogP3.37
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 17265587
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 51138292) is (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is CYMKTZCEJUNAQM-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-28-17-5-3-13(8-19(17)29-2)21-15(11-24-26-21)7-14(10-23)22(27)25-16-4-6-18-20(9-16)31-12-30-18/h3-9,11H,12H2,1-2H3,(H,24,26)(H,25,27)/b14-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 418.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 51138292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).