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

C19H16FN5O2 — CID 155805941

IUPACethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2/c1-3-27-19(26)16-11(2)25-18(14(10-22)15(24-25)8-9-21)23-17(16)12-4-6-13(20)7-5-12/h4-7,17,23H,3,8H2,1-2H3
InChIKeyUWXZHVVALWUZDR-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.92
Rot. Bonds4

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

ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 155805941) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID155805941
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Nameethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2/c1-3-27-19(26)16-11(2)25-18(14(10-22)15(24-25)8-9-21)23-17(16)12-4-6-13(20)7-5-12/h4-7,17,23H,3,8H2,1-2H3
InChIKeyUWXZHVVALWUZDR-UHFFFAOYSA-N
XLogP2.92
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.92
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)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171350039
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
ethyl 5-(4-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136071444
ethyl 5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136071497
ethyl 5-(3-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136071698
Ethyl 2-methyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136072085
2-(2-Aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 136417938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 155805941) is ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UWXZHVVALWUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-3-27-19(26)16-11(2)25-18(14(10-22)15(24-25)8-9-21)23-17(16)12-4-6-13(20)7-5-12/h4-7,17,23H,3,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 2.92, 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)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 155805941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).