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

C19H20ClF5N2O3 — CID 146287706

IUPACethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C[C@@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H20ClF5N2O3/c1-4-27-16(14(20)15(26-27)17(28)29-5-2)12-7-6-11(8-10(3)19(23,24)25)9-13(12)30-18(21)22/h6-7,9-10,18H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyIJYFLEHEVFMPLC-SNVBAGLBSA-N
MW454.82 g/mol
LogP5.74
Rot. Bonds8

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

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287706) has the molecular formula C19H20ClF5N2O3 and a molecular weight of 454.82 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287706
Molecular FormulaC19H20ClF5N2O3
Molecular Weight454.82 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C[C@@H](C)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C19H20ClF5N2O3/c1-4-27-16(14(20)15(26-27)17(28)29-5-2)12-7-6-11(8-10(3)19(23,24)25)9-13(12)30-18(21)22/h6-7,9-10,18H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyIJYFLEHEVFMPLC-SNVBAGLBSA-N
XLogP5.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 55.74
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-methylpyrazole-3-carboxylate
CID 146287485
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
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1,3-diethylpyrazole
CID 153295881
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 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287744
4-chloro-5-[2-(difluoromethoxy)-4-[(2S)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-3-[[4-(sulfinatoamino)cyclohexyl]methylcarbamoyl]pyrazole
CID 153296117
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287600

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-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate (CID 146287706) is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)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-ethylpyrazole-3-carboxylate?
The InChIKey is IJYFLEHEVFMPLC-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20ClF5N2O3/c1-4-27-16(14(20)15(26-27)17(28)29-5-2)12-7-6-11(8-10(3)19(23,24)25)9-13(12)30-18(21)22/h6-7,9-10,18H,4-5,8H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 454.82 g/mol, XLogP of 5.74, 8 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-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).