ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate

C17H19F3N2O2 — CID 67313964

IUPACethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(C)NN(c2cccc(C(F)(F)F)c2)C1C1CC1
InChIInChI=1S/C17H19F3N2O2/c1-3-24-16(23)14-10(2)21-22(15(14)11-7-8-11)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,15,21H,3,7-8H2,1-2H3
InChIKeyMEDMMFCNGRMAOB-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.65
Rot. Bonds4

About ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate

ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate (PubChem CID 67313964) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
PubChem CID67313964
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nameethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(C)NN(c2cccc(C(F)(F)F)c2)C1C1CC1
InChIInChI=1S/C17H19F3N2O2/c1-3-24-16(23)14-10(2)21-22(15(14)11-7-8-11)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,15,21H,3,7-8H2,1-2H3
InChIKeyMEDMMFCNGRMAOB-UHFFFAOYSA-N
XLogP3.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,5-dihydropyrazole-4-carboxylate
CID 67313963
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674207
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
(3R)-5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 95657292
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98066178
ethyl 6-butyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842967

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate (CID 67313964) is ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate is CCOC(=O)C1=C(C)NN(c2cccc(C(F)(F)F)c2)C1C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate?
The InChIKey is MEDMMFCNGRMAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-3-24-16(23)14-10(2)21-22(15(14)11-7-8-11)13-6-4-5-12(9-13)17(18,19)20/h4-6,9,11,15,21H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate?
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 67313964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).