(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

C21H18N4O — CID 6199954

IUPAC(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N4O/c1-15(16-8-4-2-5-9-16)24-21(26)18(13-22)12-19-14-23-25-20(19)17-10-6-3-7-11-17/h2-12,14-15H,1H3,(H,23,25)(H,24,26)/b18-12+
InChIKeyCKFLUYPNIJYQSN-LDADJPATSA-N
MW342.40 g/mol
LogP3.86
Rot. Bonds5

About (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide

(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 6199954) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID6199954
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N4O/c1-15(16-8-4-2-5-9-16)24-21(26)18(13-22)12-19-14-23-25-20(19)17-10-6-3-7-11-17/h2-12,14-15H,1H3,(H,23,25)(H,24,26)/b18-12+
InChIKeyCKFLUYPNIJYQSN-LDADJPATSA-N
XLogP3.86
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide (CID 6199954) is (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is CKFLUYPNIJYQSN-LDADJPATSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15(16-8-4-2-5-9-16)24-21(26)18(13-22)12-19-14-23-25-20(19)17-10-6-3-7-11-17/h2-12,14-15H,1H3,(H,23,25)(H,24,26)/b18-12+.
What are the key properties of (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-phenylethyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 6199954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).