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

C17H18BrClF2N2O4 — CID 146287744

IUPACethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC(F)F)c1Cl
InChIInChI=1S/C17H18BrClF2N2O4/c1-4-26-15(24)13-12(19)14(23(22-13)8-17(2,3)25)10-6-5-9(18)7-11(10)27-16(20)21/h5-7,16,25H,4,8H2,1-3H3
InChIKeyNEUXFPCLRMFTGS-UHFFFAOYSA-N
MW467.69 g/mol
LogP4.51
Rot. Bonds7

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

ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (PubChem CID 146287744) has the molecular formula C17H18BrClF2N2O4 and a molecular weight of 467.69 g/mol. Its IUPAC name is ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
PubChem CID146287744
Molecular FormulaC17H18BrClF2N2O4
Molecular Weight467.69 g/mol
Exact Mass466.01
IUPAC Nameethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC(F)F)c1Cl
InChIInChI=1S/C17H18BrClF2N2O4/c1-4-26-15(24)13-12(19)14(23(22-13)8-17(2,3)25)10-6-5-9(18)7-11(10)27-16(20)21/h5-7,16,25H,4,8H2,1-3H3
InChIKeyNEUXFPCLRMFTGS-UHFFFAOYSA-N
XLogP4.51
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-bromo-2-methoxyphenyl)-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287616
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
ethyl 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287565
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
ethyl 5-(4-bromo-2-ethylphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287542
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
CID 146287485
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
ethyl 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146285918
ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287622
ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
CID 146285897
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate (CID 146287744) is ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(C)(C)O)c(-c2ccc(Br)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
The InChIKey is NEUXFPCLRMFTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClF2N2O4/c1-4-26-15(24)13-12(19)14(23(22-13)8-17(2,3)25)10-6-5-9(18)7-11(10)27-16(20)21/h5-7,16,25H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate?
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate has a molecular weight of 467.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 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-hydroxy-2-methylpropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 146287744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).