ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate

C16H19F7N2O2 — CID 167334366

IUPACethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1CC(F)(F)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F7N2O2/c1-4-27-13(26)11-8(2)12(14(3,17)18)24-25(11)7-9-5-15(19,20)6-10(9)16(21,22)23/h9-10H,4-7H2,1-3H3/t9?,10-/m1/s1
InChIKeyHYRUCXCLAPNPAG-QVDQXJPCSA-N
MW404.33 g/mol
LogP4.70
Rot. Bonds5

About ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate

ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate (PubChem CID 167334366) has the molecular formula C16H19F7N2O2 and a molecular weight of 404.33 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate
PubChem CID167334366
Molecular FormulaC16H19F7N2O2
Molecular Weight404.33 g/mol
Exact Mass404.13
IUPAC Nameethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1CC(F)(F)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F7N2O2/c1-4-27-13(26)11-8(2)12(14(3,17)18)24-25(11)7-9-5-15(19,20)6-10(9)16(21,22)23/h9-10H,4-7H2,1-3H3/t9?,10-/m1/s1
InChIKeyHYRUCXCLAPNPAG-QVDQXJPCSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
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CID 167239237
ethyl 1-[(3,3-difluorocyclobutyl)methyl]pyrazole-4-carboxylate
CID 122240406
ethyl 1-(1-bicyclo[2.1.1]hexanylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
CID 171772235
4-[[3-(1,1-difluoroethyl)-4-methyl-1-[[1-methyl-2-(trifluoromethyl)cyclopropyl]methyl]pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 171772144
ethyl 3-cyclopropyl-1-[(3,3-difluoro-1-bicyclo[3.1.0]hexanyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylate
CID 171800552
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 3-tert-butyl-5-chloroimidazole-4-carboxylate
CID 146377817
1-[(3,3-difluorocyclobutyl)methyl]-3-ethyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 166528625
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720
ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate (CID 167334366) is ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate is CCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1CC(F)(F)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate?
The InChIKey is HYRUCXCLAPNPAG-QVDQXJPCSA-N. The full InChI is InChI=1S/C16H19F7N2O2/c1-4-27-13(26)11-8(2)12(14(3,17)18)24-25(11)7-9-5-15(19,20)6-10(9)16(21,22)23/h9-10H,4-7H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate?
ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate has a molecular weight of 404.33 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoroethyl)-1-[[(2R)-4,4-difluoro-2-(trifluoromethyl)cyclopentyl]methyl]-4-methylpyrazole-5-carboxylate is sourced from PubChem (CID 167334366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).