(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one

C23H19ClF4N2O3 — CID 19567089

About (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19567089) has the molecular formula C23H19ClF4N2O3 and a molecular weight of 482.86 g/mol. Its IUPAC name is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19567089
• Molecular Formula: C23H19ClF4N2O3
• Molecular Weight: 482.86 g/mol
• Exact Mass: 482.10
• IUPAC Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1Cn1nc(C(F)F)c(Cl)c1C(F)F
• InChI: InChI=1S/C23H19ClF4N2O3/c1-32-17-10-8-13(7-9-16(31)15-5-3-4-6-18(15)33-2)11-14(17)12-30-21(23(27)28)19(24)20(29-30)22(25)26/h3-11,22-23H,12H2,1-2H3/b9-7+
• InChIKey: DZEHNPSNNZMLLT-VQHVLOKHSA-N
• XLogP: 6.37
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19567089) is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1Cn1nc(C(F)F)c(Cl)c1C(F)F.

What is the InChIKey of (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?

The InChIKey is DZEHNPSNNZMLLT-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H19ClF4N2O3/c1-32-17-10-8-13(7-9-16(31)15-5-3-4-6-18(15)33-2)11-14(17)12-30-21(23(27)28)19(24)20(29-30)22(25)26/h3-11,22-23H,12H2,1-2H3/b9-7+.

What are the key properties of (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 482.86 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19567089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).