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

C21H17ClN4O — CID 6088645

IUPAC(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11+
InChIKeyULHCMVMGXBNZAR-GZTJUZNOSA-N
MW376.85 g/mol
LogP4.51
Rot. Bonds5

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

(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 6088645) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID6088645
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11+
InChIKeyULHCMVMGXBNZAR-GZTJUZNOSA-N
XLogP4.51
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.51
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)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 6088645) is (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is ULHCMVMGXBNZAR-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 376.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 6088645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).