(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C23H21ClF2N2O3 — CID 19542717

About (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542717) has the molecular formula C23H21ClF2N2O3 and a molecular weight of 446.88 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 19542717
• Molecular Formula: C23H21ClF2N2O3
• Molecular Weight: 446.88 g/mol
• Exact Mass: 446.12
• IUPAC Name: (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1nc(C)c(Cl)c1C
• InChI: InChI=1S/C23H21ClF2N2O3/c1-14-22(24)15(2)28(27-14)13-18-11-16(8-10-21(18)30-3)7-9-20(29)17-5-4-6-19(12-17)31-23(25)26/h4-12,23H,13H2,1-3H3/b9-7+
• InChIKey: JFXDPVOGMQYMOS-VQHVLOKHSA-N
• XLogP: 5.71
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.88
LogP ≤ 5	5.71
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-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542717) is (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1nc(C)c(Cl)c1C.

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

The InChIKey is JFXDPVOGMQYMOS-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21ClF2N2O3/c1-14-22(24)15(2)28(27-14)13-18-11-16(8-10-21(18)30-3)7-9-20(29)17-5-4-6-19(12-17)31-23(25)26/h4-12,23H,13H2,1-3H3/b9-7+.

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

(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 446.88 g/mol, XLogP of 5.71, 8 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-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).