ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C16H19N3O2 — CID 136840480

IUPACethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(-c3ccccc3)c(C)nn2C1
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)13-9-17-15-14(11(2)18-19(15)10-13)12-7-5-4-6-8-12/h4-8,13,17H,3,9-10H2,1-2H3
InChIKeyBKGUDJAGMPDHFI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.46
Rot. Bonds3

About ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136840480) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136840480
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(-c3ccccc3)c(C)nn2C1
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)13-9-17-15-14(11(2)18-19(15)10-13)12-7-5-4-6-8-12/h4-8,13,17H,3,9-10H2,1-2H3
InChIKeyBKGUDJAGMPDHFI-UHFFFAOYSA-N
XLogP2.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
CID 136841316
ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841899
ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839422
ethyl 2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136838855
ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839558
ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135896471
ethyl (7R)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
CID 124708283
ethyl 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841054
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885335
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 7-(4-methoxyphenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136840480) is ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2c(-c3ccccc3)c(C)nn2C1.
What is the InChIKey of ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BKGUDJAGMPDHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-21-16(20)13-9-17-15-14(11(2)18-19(15)10-13)12-7-5-4-6-8-12/h4-8,13,17H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136840480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).