(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

C28H28N6O2 — CID 6147992

IUPAC(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C28H28N6O2/c1-2-16-36-26-11-6-8-22(18-26)27-24(20-34(32-27)25-9-4-3-5-10-25)17-23(19-29)28(35)31-12-7-14-33-15-13-30-21-33/h3-6,8-11,13,15,17-18,20-21H,2,7,12,14,16H2,1H3,(H,31,35)/b23-17+
InChIKeyZYIGZKMAPGPBIG-HAVVHWLPSA-N
MW480.57 g/mol
LogP4.64
Rot. Bonds11

About (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 6147992) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID6147992
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C28H28N6O2/c1-2-16-36-26-11-6-8-22(18-26)27-24(20-34(32-27)25-9-4-3-5-10-25)17-23(19-29)28(35)31-12-7-14-33-15-13-30-21-33/h3-6,8-11,13,15,17-18,20-21H,2,7,12,14,16H2,1H3,(H,31,35)/b23-17+
InChIKeyZYIGZKMAPGPBIG-HAVVHWLPSA-N
XLogP4.64
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 6147992) is (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is ZYIGZKMAPGPBIG-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-2-16-36-26-11-6-8-22(18-26)27-24(20-34(32-27)25-9-4-3-5-10-25)17-23(19-29)28(35)31-12-7-14-33-15-13-30-21-33/h3-6,8-11,13,15,17-18,20-21H,2,7,12,14,16H2,1H3,(H,31,35)/b23-17+.
What are the key properties of (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 6147992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).