methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

C15H13BrF2N2O4 — CID 162486628

IUPACmethyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)F)n2)ccc1Br)C(=O)OC
InChIInChI=1S/C15H13BrF2N2O4/c1-22-8-13(15(21)23-2)24-12-7-9(3-4-10(12)16)20-6-5-11(19-20)14(17)18/h3-8,14H,1-2H3/b13-8-
InChIKeyIIXAOWPPSGRKSX-JYRVWZFOSA-N
MW403.18 g/mol
LogP3.61
Rot. Bonds6

About methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (PubChem CID 162486628) has the molecular formula C15H13BrF2N2O4 and a molecular weight of 403.18 g/mol. Its IUPAC name is methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
PubChem CID162486628
Molecular FormulaC15H13BrF2N2O4
Molecular Weight403.18 g/mol
Exact Mass402.00
IUPAC Namemethyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(\Oc1cc(-n2ccc(C(F)F)n2)ccc1Br)C(=O)OC
InChIInChI=1S/C15H13BrF2N2O4/c1-22-8-13(15(21)23-2)24-12-7-9(3-4-10(12)16)20-6-5-11(19-20)14(17)18/h3-8,14H,1-2H3/b13-8-
InChIKeyIIXAOWPPSGRKSX-JYRVWZFOSA-N
XLogP3.61
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate (CID 162486628) is methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is CO/C=C(\Oc1cc(-n2ccc(C(F)F)n2)ccc1Br)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is IIXAOWPPSGRKSX-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H13BrF2N2O4/c1-22-8-13(15(21)23-2)24-12-7-9(3-4-10(12)16)20-6-5-11(19-20)14(17)18/h3-8,14H,1-2H3/b13-8-.
What are the key properties of methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 403.18 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-bromo-5-[3-(difluoromethyl)pyrazol-1-yl]phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162486628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).