(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide

C21H17N5O3 — CID 28740116

IUPAC(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-14-6-8-15(9-7-14)20-17(13-23-25-20)10-16(12-22)21(27)24-18-4-3-5-19(11-18)26(28)29/h3-11,13H,2H2,1H3,(H,23,25)(H,24,27)/b16-10+
InChIKeyIQZBBGAMCZMERV-MHWRWJLKSA-N
MW387.40 g/mol
LogP4.09
Rot. Bonds6

About (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 28740116) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID28740116
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N5O3/c1-2-14-6-8-15(9-7-14)20-17(13-23-25-20)10-16(12-22)21(27)24-18-4-3-5-19(11-18)26(28)29/h3-11,13H,2H2,1H3,(H,23,25)(H,24,27)/b16-10+
InChIKeyIQZBBGAMCZMERV-MHWRWJLKSA-N
XLogP4.09
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.09
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17279423
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320
(E)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916319
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide (CID 28740116) is (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide is CCc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is IQZBBGAMCZMERV-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-14-6-8-15(9-7-14)20-17(13-23-25-20)10-16(12-22)21(27)24-18-4-3-5-19(11-18)26(28)29/h3-11,13H,2H2,1H3,(H,23,25)(H,24,27)/b16-10+.
What are the key properties of (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 28740116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).