ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate

C12H17F3N2O5 — CID 169239059

IUPACethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O5/c1-4-22-9(18)7-5-16-17(8(7)12(13,14)15)11(20,21)6-10(2,3)19/h5,19-21H,4,6H2,1-3H3
InChIKeyZDBKQKARHODWNV-UHFFFAOYSA-N
MW326.27 g/mol
LogP0.83
Rot. Bonds5

About ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate

ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate (PubChem CID 169239059) has the molecular formula C12H17F3N2O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
PubChem CID169239059
Molecular FormulaC12H17F3N2O5
Molecular Weight326.27 g/mol
Exact Mass326.11
IUPAC Nameethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O5/c1-4-22-9(18)7-5-16-17(8(7)12(13,14)15)11(20,21)6-10(2,3)19/h5,19-21H,4,6H2,1-3H3
InChIKeyZDBKQKARHODWNV-UHFFFAOYSA-N
XLogP0.83
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
CID 59495845
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 169239044
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
CID 157283477
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate (CID 169239059) is ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(O)(O)CC(C)(C)O)c1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate?
The InChIKey is ZDBKQKARHODWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O5/c1-4-22-9(18)7-5-16-17(8(7)12(13,14)15)11(20,21)6-10(2,3)19/h5,19-21H,4,6H2,1-3H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate?
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate is sourced from PubChem (CID 169239059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).