ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate

C16H16BrClF2N2O4 — CID 146287612

IUPACethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCOC)c(-c2ccc(Br)cc2OC(F)F)c1Cl
InChIInChI=1S/C16H16BrClF2N2O4/c1-3-25-15(23)13-12(18)14(22(21-13)6-7-24-2)10-5-4-9(17)8-11(10)26-16(19)20/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyZUIDYTFJKXOGST-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.39
Rot. Bonds8

About ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate

ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate (PubChem CID 146287612) has the molecular formula C16H16BrClF2N2O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
PubChem CID146287612
Molecular FormulaC16H16BrClF2N2O4
Molecular Weight453.67 g/mol
Exact Mass452.00
IUPAC Nameethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCOC)c(-c2ccc(Br)cc2OC(F)F)c1Cl
InChIInChI=1S/C16H16BrClF2N2O4/c1-3-25-15(23)13-12(18)14(22(21-13)6-7-24-2)10-5-4-9(17)8-11(10)26-16(19)20/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyZUIDYTFJKXOGST-UHFFFAOYSA-N
XLogP4.39
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 90287653
Ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 90287668
Ethyl 5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 90287747
Ethyl 1-cyclopentyl-5-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 129204539
Ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylate
CID 146279397
Ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146279408
Ethyl 5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-methoxyethyl)-4-methylpyrazole-3-carboxylate
CID 146279421
Ethyl 4-chloro-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-propylpyrazole-3-carboxylate
CID 146287319
Ethyl 4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyrazole-3-carboxylate
CID 146287333
Ethyl 5-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287344
Ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(2,2,2-trifluoroacetyl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287346
Ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(4,4,4-trifluorobutyl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287347

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate (CID 146287612) is ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CCOC)c(-c2ccc(Br)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate?
The InChIKey is ZUIDYTFJKXOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClF2N2O4/c1-3-25-15(23)13-12(18)14(22(21-13)6-7-24-2)10-5-4-9(17)8-11(10)26-16(19)20/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate?
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate has a molecular weight of 453.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 146287612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).