ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate

C18H15ClF8N2O4 — CID 146287565

IUPACethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H15ClF8N2O4/c1-3-29-13(11(19)12(28-29)14(30)32-4-2)9-6-5-8(7-10(9)33-15(20)21)16(31,17(22,23)24)18(25,26)27/h5-7,15,31H,3-4H2,1-2H3
InChIKeyPQNRJGKBMKYLSR-UHFFFAOYSA-N
MW510.77 g/mol
LogP5.31
Rot. Bonds7

About ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287565) has the molecular formula C18H15ClF8N2O4 and a molecular weight of 510.77 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287565
Molecular FormulaC18H15ClF8N2O4
Molecular Weight510.77 g/mol
Exact Mass510.06
IUPAC Nameethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1Cl
InChIInChI=1S/C18H15ClF8N2O4/c1-3-29-13(11(19)12(28-29)14(30)32-4-2)9-6-5-8(7-10(9)33-15(20)21)16(31,17(22,23)24)18(25,26)27/h5-7,15,31H,3-4H2,1-2H3
InChIKeyPQNRJGKBMKYLSR-UHFFFAOYSA-N
XLogP5.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287330
ethyl 5-[4-bromo-2-(difluoromethoxy)phenyl]-4-chloro-1-(2-hydroxy-2-methylpropyl)pyrazole-3-carboxylate
CID 146287744
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
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-methoxyethyl)pyrazole-3-carboxylate
CID 146287612
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-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-methylpyrazole-3-carboxylate
CID 146287485
ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287622
ethyl 5-(4-bromo-2-ethylphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287542
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-5,5,5-trifluoro-2-hydroxypentan-2-yl]phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287512
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 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of 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) is ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is PQNRJGKBMKYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF8N2O4/c1-3-29-13(11(19)12(28-29)14(30)32-4-2)9-6-5-8(7-10(9)33-15(20)21)16(31,17(22,23)24)18(25,26)27/h5-7,15,31H,3-4H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 510.77 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).