(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide

C20H13ClN4O3 — CID 17265587

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13ClN4O3/c21-15-3-1-12(2-4-15)19-14(10-23-25-19)7-13(9-22)20(26)24-16-5-6-17-18(8-16)28-11-27-17/h1-8,10H,11H2,(H,23,25)(H,24,26)/b13-7+
InChIKeyIJFSACZAMMNQQY-NTUHNPAUSA-N
MW392.80 g/mol
LogP4.00
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 17265587) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID17265587
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H13ClN4O3/c21-15-3-1-12(2-4-15)19-14(10-23-25-19)7-13(9-22)20(26)24-16-5-6-17-18(8-16)28-11-27-17/h1-8,10H,11H2,(H,23,25)(H,24,26)/b13-7+
InChIKeyIJFSACZAMMNQQY-NTUHNPAUSA-N
XLogP4.00
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51138292
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(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
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 17265587) is (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is IJFSACZAMMNQQY-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-15-3-1-12(2-4-15)19-14(10-23-25-19)7-13(9-22)20(26)24-16-5-6-17-18(8-16)28-11-27-17/h1-8,10H,11H2,(H,23,25)(H,24,26)/b13-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 392.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 17265587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).