(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C21H17BrF2N2O3 — CID 19542638

IUPAC(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1cc(Br)cn1
InChIInChI=1S/C21H17BrF2N2O3/c1-28-20-8-6-14(9-16(20)12-26-13-17(22)11-25-26)5-7-19(27)15-3-2-4-18(10-15)29-21(23)24/h2-11,13,21H,12H2,1H3/b7-5+
InChIKeyUVGQGQHHEFMLNH-FNORWQNLSA-N
MW463.28 g/mol
LogP5.20
Rot. Bonds8

About (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 19542638) has the molecular formula C21H17BrF2N2O3 and a molecular weight of 463.28 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID19542638
Molecular FormulaC21H17BrF2N2O3
Molecular Weight463.28 g/mol
Exact Mass462.04
IUPAC Name(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1Cn1cc(Br)cn1
InChIInChI=1S/C21H17BrF2N2O3/c1-28-20-8-6-14(9-16(20)12-26-13-17(22)11-25-26)5-7-19(27)15-3-2-4-18(10-15)29-21(23)24/h2-11,13,21H,12H2,1H3/b7-5+
InChIKeyUVGQGQHHEFMLNH-FNORWQNLSA-N
XLogP5.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 55.20
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-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 19542638) is (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-bromopyrazol-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)cc1Cn1cc(Br)cn1.
What is the InChIKey of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is UVGQGQHHEFMLNH-FNORWQNLSA-N. The full InChI is InChI=1S/C21H17BrF2N2O3/c1-28-20-8-6-14(9-16(20)12-26-13-17(22)11-25-26)5-7-19(27)15-3-2-4-18(10-15)29-21(23)24/h2-11,13,21H,12H2,1H3/b7-5+.
What are the key properties of (E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 463.28 g/mol, XLogP of 5.20, 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-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).