cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate

C15H12BrCl3N2O2 — CID 162419233

IUPACcis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1n1cccn1
InChIInChI=1S/C15H12BrCl3N2O2/c16-11-4-2-10(3-5-11)14(13(22)23-9-15(17,18)19)8-12(14)21-7-1-6-20-21/h1-7,12H,8-9H2/t12-,14+/m0/s1
InChIKeyUGEPGAVTEHZVJU-GXTWGEPZSA-N
MW438.54 g/mol
LogP4.44
Rot. Bonds4

About cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate

cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate (PubChem CID 162419233) has the molecular formula C15H12BrCl3N2O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
PubChem CID162419233
Molecular FormulaC15H12BrCl3N2O2
Molecular Weight438.54 g/mol
Exact Mass435.91
IUPAC Namecis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1n1cccn1
InChIInChI=1S/C15H12BrCl3N2O2/c16-11-4-2-10(3-5-11)14(13(22)23-9-15(17,18)19)8-12(14)21-7-1-6-20-21/h1-7,12H,8-9H2/t12-,14+/m0/s1
InChIKeyUGEPGAVTEHZVJU-GXTWGEPZSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-2,2,2-trichloroethyl (1S,2R)-2-(3-bromophenyl)-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 162410343
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-fluorophenyl)-2-phenylcyclopropane-1-carboxylate
CID 177394993
trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
trans-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]cyclopropane-1-carboxylate
CID 177380147
bis(2,2,2-trichloroethyl) (1S,2R,6R,7S)-4-[(4-bromophenyl)methoxy]-12-oxa-8,9-diazatetracyclo[5.2.2.12,6.02,6]dodec-10-ene-8,9-dicarboxylate
CID 99658290
2,2,2-trichloroethyl N-[2-(4-bromophenyl)ethyl]carbamate
CID 11188025
2,2,2-trichloroethyl (1S)-1-(4-bromophenyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cycloprop-2-ene-1-carboxylate
CID 177380149
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
CID 162419377
2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate
CID 86245202
cis-(1R,2S)-1-(4-bromophenyl)cyclopropane-1,2-dicarboxylic acid
CID 71482962
2,2,2-trichloroethyl 1,8-dimethyl-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
CID 11144104
2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
CID 146572236

Frequently Asked Questions

What is the IUPAC name of cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate?
The IUPAC name of cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate (CID 162419233) is cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate?
The canonical SMILES for cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)[C@@]1(c2ccc(Br)cc2)C[C@@H]1n1cccn1.
What is the InChIKey of cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate?
The InChIKey is UGEPGAVTEHZVJU-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H12BrCl3N2O2/c16-11-4-2-10(3-5-11)14(13(22)23-9-15(17,18)19)8-12(14)21-7-1-6-20-21/h1-7,12H,8-9H2/t12-,14+/m0/s1.
What are the key properties of cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate?
cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate has a molecular weight of 438.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2,2,2-trichloroethyl (1R,2S)-1-(4-bromophenyl)-2-pyrazol-1-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 162419233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).