ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C19H17N5O2 — CID 171350039

IUPACethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccccc1
InChIInChI=1S/C19H17N5O2/c1-3-26-19(25)16-12(2)24-18(14(11-21)15(23-24)9-10-20)22-17(16)13-7-5-4-6-8-13/h4-8,17,22H,3,9H2,1-2H3
InChIKeyADKOAFWHLTXTEX-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.78
Rot. Bonds4

About ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 171350039) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID171350039
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Nameethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccccc1
InChIInChI=1S/C19H17N5O2/c1-3-26-19(25)16-12(2)24-18(14(11-21)15(23-24)9-10-20)22-17(16)13-7-5-4-6-8-13/h4-8,17,22H,3,9H2,1-2H3
InChIKeyADKOAFWHLTXTEX-UHFFFAOYSA-N
XLogP2.78
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo(1,5-a)pyrimidine-6-carboxylic acid, 4,7-dihydro-7-(2-fluorophenyl)-5-methyl-, 1-methylethyl ester
CID 3065085
Ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807397
Ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171345347
Ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155805941
Ethyl 5-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 129141289
Propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135745162
Propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135745163
2-(2-Aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 136417938
Ethyl 3-cyano-5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136419952
Propan-2-yl 3-cyano-7-(2-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136428877
Cyclopropylmethyl 3-cyano-5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136428894
Ethyl 4-(3-fluorophenyl)-1,6-dimethyl-3-propyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 136433375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 171350039) is ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccccc1.
What is the InChIKey of ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ADKOAFWHLTXTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-3-26-19(25)16-12(2)24-18(14(11-21)15(23-24)9-10-20)22-17(16)13-7-5-4-6-8-13/h4-8,17,22H,3,9H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171350039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).