ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C19H22F6N4O4 — CID 161356645

IUPACethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCCC2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2.C7H7F3N2O2/c1-2-19-11(18)9-7-17(8-5-3-4-6-8)16-10(9)12(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h7-8H,2-6H2,1H3;3H,2H2,1H3,(H,11,12)
InChIKeyVOQCJTWHERWFSW-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.80
Rot. Bonds5

About ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 161356645) has the molecular formula C19H22F6N4O4 and a molecular weight of 484.40 g/mol. Its IUPAC name is ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID161356645
Molecular FormulaC19H22F6N4O4
Molecular Weight484.40 g/mol
Exact Mass484.15
IUPAC Nameethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCCC2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2.C7H7F3N2O2/c1-2-19-11(18)9-7-17(8-5-3-4-6-8)16-10(9)12(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h7-8H,2-6H2,1H3;3H,2H2,1H3,(H,11,12)
InChIKeyVOQCJTWHERWFSW-UHFFFAOYSA-N
XLogP4.80
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(pyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 145874273
ethyl 1-isopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 57574507
3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid 2-(3-difluoromethyl-1-methyl-1H-pyrazole-4-carbonyloxy)-ethyl ester
CID 57750887
1-Cyclopentyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 58020514
1-Cyclohexyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 58020607
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic anhydride
CID 58610072
Cyclopentyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 63235074
Cyclohexylhydrazine;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 69159090
Cyclopentylhydrazine;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 69160577
1-Cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclohexyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87717549
1-Cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-cyclopentyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87717636
6-[3-(Difluoromethyl)-1-methylpyrazole-4-carbonyl]oxyhexyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 138744773

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 161356645) is ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(C2CCCC2)nc1C(F)(F)F.CCOC(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is VOQCJTWHERWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2.C7H7F3N2O2/c1-2-19-11(18)9-7-17(8-5-3-4-6-8)16-10(9)12(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h7-8H,2-6H2,1H3;3H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 484.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 161356645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).