ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C18H17F3N4O2 — CID 168965850

IUPACethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1(CC#N)CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C18H17F3N4O2/c1-2-27-16(26)17(8-9-22)11-24(15-7-10-23-25(15)12-17)14-5-3-13(4-6-14)18(19,20)21/h3-7,10H,2,8,11-12H2,1H3
InChIKeyXLHYLSRBVIHUQL-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.52
Rot. Bonds4

About ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 168965850) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID168965850
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Nameethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1(CC#N)CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C18H17F3N4O2/c1-2-27-16(26)17(8-9-22)11-24(15-7-10-23-25(15)12-17)14-5-3-13(4-6-14)18(19,20)21/h3-7,10H,2,8,11-12H2,1H3
InChIKeyXLHYLSRBVIHUQL-UHFFFAOYSA-N
XLogP3.52
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
CID 10875220
2-methoxy-N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 168965861
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
CID 146425482
diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 100971862
diethyl 3-methyl-4-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 102473367
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
CID 102657954
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 59438066

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 168965850) is ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1(CC#N)CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1.
What is the InChIKey of ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XLHYLSRBVIHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-2-27-16(26)17(8-9-22)11-24(15-7-10-23-25(15)12-17)14-5-3-13(4-6-14)18(19,20)21/h3-7,10H,2,8,11-12H2,1H3.
What are the key properties of ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 168965850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).