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

C22H19ClF4N2O2S — CID 19557189

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19557189) has the molecular formula C22H19ClF4N2O2S and a molecular weight of 486.92 g/mol. Its IUPAC name is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-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-(5-ethylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19557189
• Molecular Formula: C22H19ClF4N2O2S
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.08
• IUPAC Name: (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
• SMILES: CCc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)c(Cl)c3C(F)F)c2)s1
• InChI: InChI=1S/C22H19ClF4N2O2S/c1-3-14-6-9-17(32-14)15(30)7-4-12-5-8-16(31-2)13(10-12)11-29-20(22(26)27)18(23)19(28-29)21(24)25/h4-10,21-22H,3,11H2,1-2H3/b7-4+
• InChIKey: BHXVECKFOSHZJY-QPJJXVBHSA-N
• XLogP: 6.99
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	6.99
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-(5-ethylthiophen-2-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-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 19557189) is (E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-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-(5-ethylthiophen-2-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-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C(F)F)c(Cl)c3C(F)F)c2)s1.

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

The InChIKey is BHXVECKFOSHZJY-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H19ClF4N2O2S/c1-3-14-6-9-17(32-14)15(30)7-4-12-5-8-16(31-2)13(10-12)11-29-20(22(26)27)18(23)19(28-29)21(24)25/h4-10,21-22H,3,11H2,1-2H3/b7-4+.

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

(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 486.92 g/mol, XLogP of 6.99, 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-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19557189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).