ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate

C17H24F4N2O2 — CID 171800500

IUPACethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1(C)CCC(F)(F)CC1
InChIInChI=1S/C17H24F4N2O2/c1-5-25-14(24)12-11(2)13(16(4,18)19)22-23(12)10-15(3)6-8-17(20,21)9-7-15/h5-10H2,1-4H3
InChIKeyPAOSMMHRTRHICN-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.70
Rot. Bonds5

About ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate

ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate (PubChem CID 171800500) has the molecular formula C17H24F4N2O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
PubChem CID171800500
Molecular FormulaC17H24F4N2O2
Molecular Weight364.38 g/mol
Exact Mass364.18
IUPAC Nameethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1(C)CCC(F)(F)CC1
InChIInChI=1S/C17H24F4N2O2/c1-5-25-14(24)12-11(2)13(16(4,18)19)22-23(12)10-15(3)6-8-17(20,21)9-7-15/h5-10H2,1-4H3
InChIKeyPAOSMMHRTRHICN-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 23020122
ethyl 7-oxo-1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-indazole-3-carboxylate
CID 45140574
ethyl (6E)-6-(dimethylaminomethylidene)-7-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydroindazole-3-carboxylate
CID 57444085
2,5-dimethyl-4-trifluoromethyl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 57574500
ethyl 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 58542505
ethyl 3-cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 58542524
ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 58542538
1-ethyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58542539
Ethyl 2-methyl-4,5-bis(trifluoromethyl)pyrazole-3-carboxylate
CID 58542549
2-(Methoxymethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 58542560
3-(1,1,2,2,2-pentafluoroethyl)-1-(propan-2-yl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58542575
ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 58542588

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate (CID 171800500) is ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate is CCOC(=O)c1c(C)c(C(C)(F)F)nn1CC1(C)CCC(F)(F)CC1.
What is the InChIKey of ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate?
The InChIKey is PAOSMMHRTRHICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N2O2/c1-5-25-14(24)12-11(2)13(16(4,18)19)22-23(12)10-15(3)6-8-17(20,21)9-7-15/h5-10H2,1-4H3.
What are the key properties of ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate?
ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate has a molecular weight of 364.38 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-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate is sourced from PubChem (CID 171800500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).