(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide

C27H26N6O2 — CID 12004477

IUPAC(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C27H26N6O2/c1-2-35-25-11-6-8-21(17-25)26-23(19-33(31-26)24-9-4-3-5-10-24)16-22(18-28)27(34)30-12-7-14-32-15-13-29-20-32/h3-6,8-11,13,15-17,19-20H,2,7,12,14H2,1H3,(H,30,34)/b22-16-
InChIKeyYAXDAAMWLQEQSH-JWGURIENSA-N
MW466.55 g/mol
LogP4.25
Rot. Bonds10

About (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide

(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 12004477) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
PubChem CID12004477
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C27H26N6O2/c1-2-35-25-11-6-8-21(17-25)26-23(19-33(31-26)24-9-4-3-5-10-24)16-22(18-28)27(34)30-12-7-14-32-15-13-29-20-32/h3-6,8-11,13,15-17,19-20H,2,7,12,14H2,1H3,(H,30,34)/b22-16-
InChIKeyYAXDAAMWLQEQSH-JWGURIENSA-N
XLogP4.25
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.25
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 (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 12004477) is (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
The InChIKey is YAXDAAMWLQEQSH-JWGURIENSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-2-35-25-11-6-8-21(17-25)26-23(19-33(31-26)24-9-4-3-5-10-24)16-22(18-28)27(34)30-12-7-14-32-15-13-29-20-32/h3-6,8-11,13,15-17,19-20H,2,7,12,14H2,1H3,(H,30,34)/b22-16-.
What are the key properties of (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 466.55 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 12004477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).