ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate

C14H17F3N2O2 — CID 75132553

IUPACethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNC(c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C14H17F3N2O2/c1-3-21-13(20)12-8(2)11(18-19-12)9-5-4-6-10(7-9)14(15,16)17/h4-8,11-12,18-19H,3H2,1-2H3
InChIKeyPWCJPMUSOGCZDX-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.42
Rot. Bonds3

About ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate

ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate (PubChem CID 75132553) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
PubChem CID75132553
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nameethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNC(c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C14H17F3N2O2/c1-3-21-13(20)12-8(2)11(18-19-12)9-5-4-6-10(7-9)14(15,16)17/h4-8,11-12,18-19H,3H2,1-2H3
InChIKeyPWCJPMUSOGCZDX-UHFFFAOYSA-N
XLogP2.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759672
5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
benzyl N-[3-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazolidin-4-yl]carbamate
CID 134062316
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 163381885
ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842967
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202573

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate (CID 75132553) is ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate is CCOC(=O)C1NNC(c2cccc(C(F)(F)F)c2)C1C.
What is the InChIKey of ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate?
The InChIKey is PWCJPMUSOGCZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-3-21-13(20)12-8(2)11(18-19-12)9-5-4-6-10(7-9)14(15,16)17/h4-8,11-12,18-19H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate?
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate is sourced from PubChem (CID 75132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).