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

C21H19ClF4N4O2 — CID 19563494

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19563494) has the molecular formula C21H19ClF4N4O2 and a molecular weight of 470.85 g/mol. Its IUPAC name is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)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-(1-ethylpyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 19563494
• Molecular Formula: C21H19ClF4N4O2
• Molecular Weight: 470.85 g/mol
• Exact Mass: 470.11
• IUPAC Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
• SMILES: CCn1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)c(Cl)c3C(F)F)c2)n1
• InChI: InChI=1S/C21H19ClF4N4O2/c1-3-29-9-8-14(27-29)15(31)6-4-12-5-7-16(32-2)13(10-12)11-30-19(21(25)26)17(22)18(28-30)20(23)24/h4-10,20-21H,3,11H2,1-2H3/b6-4+
• InChIKey: NBWGQJVOYNGQMM-GQCTYLIASA-N
• XLogP: 5.58
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1-ethylpyrazol-3-yl)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-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19563494) is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)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-(1-ethylpyrazol-3-yl)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-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)c(Cl)c3C(F)F)c2)n1.

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

The InChIKey is NBWGQJVOYNGQMM-GQCTYLIASA-N. The full InChI is InChI=1S/C21H19ClF4N4O2/c1-3-29-9-8-14(27-29)15(31)6-4-12-5-7-16(32-2)13(10-12)11-30-19(21(25)26)17(22)18(28-30)20(23)24/h4-10,20-21H,3,11H2,1-2H3/b6-4+.

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 470.85 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19563494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).