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

C23H20F4N2O3 — CID 19567034

IUPAC(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C23H20F4N2O3/c1-31-20-10-8-14(7-9-19(30)16-5-3-4-6-21(16)32-2)11-15(20)13-29-18(23(26)27)12-17(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-7+
InChIKeyOFMYBFGPOAIKHC-VQHVLOKHSA-N
MW448.42 g/mol
LogP5.72
Rot. Bonds9

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

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19567034) has the molecular formula C23H20F4N2O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-[3-[[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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID19567034
Molecular FormulaC23H20F4N2O3
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C23H20F4N2O3/c1-31-20-10-8-14(7-9-19(30)16-5-3-4-6-21(16)32-2)11-15(20)13-29-18(23(26)27)12-17(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-7+
InChIKeyOFMYBFGPOAIKHC-VQHVLOKHSA-N
XLogP5.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19567034) is (E)-3-[3-[[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-[[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-[[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)cc1C(F)F.
What is the InChIKey of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OFMYBFGPOAIKHC-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H20F4N2O3/c1-31-20-10-8-14(7-9-19(30)16-5-3-4-6-21(16)32-2)11-15(20)13-29-18(23(26)27)12-17(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b9-7+.
What are the key properties of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 448.42 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19567034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).