(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one

C18H18BrF2N3O2 — CID 86881747

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C18H18BrF2N3O2/c19-14-4-5-16(26-18(20)21)12(10-14)3-6-17(25)24-9-1-2-13(11-24)15-7-8-22-23-15/h3-8,10,13,18H,1-2,9,11H2,(H,22,23)/b6-3+
InChIKeySSDVHAJYIJWPNM-ZZXKWVIFSA-N
MW426.26 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 86881747) has the molecular formula C18H18BrF2N3O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID86881747
Molecular FormulaC18H18BrF2N3O2
Molecular Weight426.26 g/mol
Exact Mass425.06
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCCC(c2ccn[nH]2)C1
InChIInChI=1S/C18H18BrF2N3O2/c19-14-4-5-16(26-18(20)21)12(10-14)3-6-17(25)24-9-1-2-13(11-24)15-7-8-22-23-15/h3-8,10,13,18H,1-2,9,11H2,(H,22,23)/b6-3+
InChIKeySSDVHAJYIJWPNM-ZZXKWVIFSA-N
XLogP4.19
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one (CID 86881747) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1OC(F)F)N1CCCC(c2ccn[nH]2)C1.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SSDVHAJYIJWPNM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H18BrF2N3O2/c19-14-4-5-16(26-18(20)21)12(10-14)3-6-17(25)24-9-1-2-13(11-24)15-7-8-22-23-15/h3-8,10,13,18H,1-2,9,11H2,(H,22,23)/b6-3+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 426.26 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86881747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).