ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate

C18H18ClF5N2O3 — CID 146287485

IUPACethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2ccc(C[C@@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H18ClF5N2O3/c1-4-28-16(27)14-13(19)15(26(3)25-14)11-6-5-10(7-9(2)18(22,23)24)8-12(11)29-17(20)21/h5-6,8-9,17H,4,7H2,1-3H3/t9-/m1/s1
InChIKeyYAYGJQWEQBKGBH-SECBINFHSA-N
MW440.80 g/mol
LogP5.26
Rot. Bonds7

About ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 146287485) has the molecular formula C18H18ClF5N2O3 and a molecular weight of 440.80 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID146287485
Molecular FormulaC18H18ClF5N2O3
Molecular Weight440.80 g/mol
Exact Mass440.09
IUPAC Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(-c2ccc(C[C@@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H18ClF5N2O3/c1-4-28-16(27)14-13(19)15(26(3)25-14)11-6-5-10(7-9(2)18(22,23)24)8-12(11)29-17(20)21/h5-6,8-9,17H,4,7H2,1-3H3/t9-/m1/s1
InChIKeyYAYGJQWEQBKGBH-SECBINFHSA-N
XLogP5.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881
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 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287744
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158708473
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(4-sulfamoylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287639
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
CID 158708472
ethyl 1-[3-(difluoromethoxy)-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2-pyridinyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 146286644
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
CID 153296117
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296056
ethyl 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146285918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate (CID 146287485) is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(-c2ccc(C[C@@H](C)C(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is YAYGJQWEQBKGBH-SECBINFHSA-N. The full InChI is InChI=1S/C18H18ClF5N2O3/c1-4-28-16(27)14-13(19)15(26(3)25-14)11-6-5-10(7-9(2)18(22,23)24)8-12(11)29-17(20)21/h5-6,8-9,17H,4,7H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 440.80 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 146287485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).