(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C30H29N5O2 — CID 6522055

About (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 6522055) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 6522055
• Molecular Formula: C30H29N5O2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.23
• IUPAC Name: (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2cccnc2)c(C)c1
• InChI: InChI=1S/C30H29N5O2/c1-3-4-15-37-27-12-13-28(22(2)16-27)29-25(21-35(34-29)26-10-6-5-7-11-26)17-24(18-31)30(36)33-20-23-9-8-14-32-19-23/h5-14,16-17,19,21H,3-4,15,20H2,1-2H3,(H,33,36)/b24-17+
• InChIKey: JVSNVELTHFYYDU-JJIBRWJFSA-N
• XLogP: 5.64
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 6522055) is (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2cccnc2)c(C)c1.

What is the InChIKey of (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is JVSNVELTHFYYDU-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-3-4-15-37-27-12-13-28(22(2)16-27)29-25(21-35(34-29)26-10-6-5-7-11-26)17-24(18-31)30(36)33-20-23-9-8-14-32-19-23/h5-14,16-17,19,21H,3-4,15,20H2,1-2H3,(H,33,36)/b24-17+.

What are the key properties of (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 491.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6522055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).