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

C21H16ClF4N3O2 — CID 19555022

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 19555022) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
• PubChem CID: 19555022
• Molecular Formula: C21H16ClF4N3O2
• Molecular Weight: 453.82 g/mol
• Exact Mass: 453.09
• IUPAC Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccnc2)cc1Cn1nc(C(F)F)c(Cl)c1C(F)F
• InChI: InChI=1S/C21H16ClF4N3O2/c1-31-16-7-5-12(4-6-15(30)13-3-2-8-27-10-13)9-14(16)11-29-19(21(25)26)17(22)18(28-29)20(23)24/h2-10,20-21H,11H2,1H3/b6-4+
• InChIKey: MVWVUIZMQXGAHO-GQCTYLIASA-N
• XLogP: 5.76
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.82
LogP ≤ 5	5.76
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-pyridin-3-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one (CID 19555022) is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-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-pyridin-3-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccnc2)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-pyridin-3-ylprop-2-en-1-one?

The InChIKey is MVWVUIZMQXGAHO-GQCTYLIASA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c1-31-16-7-5-12(4-6-15(30)13-3-2-8-27-10-13)9-14(16)11-29-19(21(25)26)17(22)18(28-29)20(23)24/h2-10,20-21H,11H2,1H3/b6-4+.

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 453.82 g/mol, XLogP of 5.76, 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-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 19555022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).