3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide

C35H40N4O5 — CID 4003806

About 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide

3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide (PubChem CID 4003806) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 4003806
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide
• SMILES: COc1cc(C=C(C(=O)N(C)C)c2ccc(Oc3c(CCC(=O)NC(C)C)c(C)nn3-c3ccccc3)cc2)cc(OC)c1
• InChI: InChI=1S/C35H40N4O5/c1-23(2)36-33(40)18-17-31-24(3)37-39(27-11-9-8-10-12-27)35(31)44-28-15-13-26(14-16-28)32(34(41)38(4)5)21-25-19-29(42-6)22-30(20-25)43-7/h8-16,19-23H,17-18H2,1-7H3,(H,36,40)
• InChIKey: HOHCXSMZKIQRHL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide (CID 4003806) is 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide is COc1cc(C=C(C(=O)N(C)C)c2ccc(Oc3c(CCC(=O)NC(C)C)c(C)nn3-c3ccccc3)cc2)cc(OC)c1.

What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?

The InChIKey is HOHCXSMZKIQRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-23(2)36-33(40)18-17-31-24(3)37-39(27-11-9-8-10-12-27)35(31)44-28-15-13-26(14-16-28)32(34(41)38(4)5)21-25-19-29(42-6)22-30(20-25)43-7/h8-16,19-23H,17-18H2,1-7H3,(H,36,40).

What are the key properties of 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide?

3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide has a molecular weight of 596.73 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxyphenyl)-N,N-dimethyl-2-[4-[3-methyl-4-[3-oxo-3-(propan-2-ylamino)propyl]-1-phenylpyrazol-5-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 4003806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).