[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate

C13H16F3N3O4 — CID 174190430

IUPAC[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(OC(=O)N2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O4/c1-2-22-11(20)9-8-17-19(10(9)13(14,15)16)23-12(21)18-6-4-3-5-7-18/h8H,2-7H2,1H3
InChIKeyQCAHZHORYQCQAR-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.11
Rot. Bonds3

About [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate

[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate (PubChem CID 174190430) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
PubChem CID174190430
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(OC(=O)N2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O4/c1-2-22-11(20)9-8-17-19(10(9)13(14,15)16)23-12(21)18-6-4-3-5-7-18/h8H,2-7H2,1H3
InChIKeyQCAHZHORYQCQAR-UHFFFAOYSA-N
XLogP2.11
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
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-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 171089805
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 169239044
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
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112822244
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027

Frequently Asked Questions

What is the IUPAC name of [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate?
The IUPAC name of [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate (CID 174190430) is [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate.
What is the SMILES notation for [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate?
The canonical SMILES for [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate is CCOC(=O)c1cnn(OC(=O)N2CCCCC2)c1C(F)(F)F.
What is the InChIKey of [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate?
The InChIKey is QCAHZHORYQCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-2-22-11(20)9-8-17-19(10(9)13(14,15)16)23-12(21)18-6-4-3-5-7-18/h8H,2-7H2,1H3.
What are the key properties of [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate?
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate is sourced from PubChem (CID 174190430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).