ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate

C19H19Br2F3N2O2 — CID 118309112

IUPACethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1c1nn(-c2ccc(F)cc2)c(CBr)c1Br
InChIInChI=1S/C19H19Br2F3N2O2/c1-2-28-18(27)14-9-19(23,24)8-7-13(14)17-16(21)15(10-20)26(25-17)12-5-3-11(22)4-6-12/h3-6,13-14H,2,7-10H2,1H3
InChIKeyFZWVDPLSOTWSED-UHFFFAOYSA-N
MW524.18 g/mol
LogP5.75
Rot. Bonds5

About ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate

ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate (PubChem CID 118309112) has the molecular formula C19H19Br2F3N2O2 and a molecular weight of 524.18 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate
PubChem CID118309112
Molecular FormulaC19H19Br2F3N2O2
Molecular Weight524.18 g/mol
Exact Mass521.98
IUPAC Nameethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1c1nn(-c2ccc(F)cc2)c(CBr)c1Br
InChIInChI=1S/C19H19Br2F3N2O2/c1-2-28-18(27)14-9-19(23,24)8-7-13(14)17-16(21)15(10-20)26(25-17)12-5-3-11(22)4-6-12/h3-6,13-14H,2,7-10H2,1H3
InChIKeyFZWVDPLSOTWSED-UHFFFAOYSA-N
XLogP5.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.18
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate (CID 118309112) is ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate is CCOC(=O)C1CC(F)(F)CCC1c1nn(-c2ccc(F)cc2)c(CBr)c1Br.
What is the InChIKey of ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate?
The InChIKey is FZWVDPLSOTWSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2F3N2O2/c1-2-28-18(27)14-9-19(23,24)8-7-13(14)17-16(21)15(10-20)26(25-17)12-5-3-11(22)4-6-12/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate?
ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate has a molecular weight of 524.18 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-(bromomethyl)-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 118309112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).