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

C21H22N6O2 — CID 155807397

IUPACethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6O2/c1-5-29-21(28)18-13(2)27-20(16(12-23)17(25-27)10-11-22)24-19(18)14-6-8-15(9-7-14)26(3)4/h6-9,19,24H,5,10H2,1-4H3
InChIKeyXKBWTZKVYJVDOX-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.85
Rot. Bonds5

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

ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 155807397) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID155807397
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Nameethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6O2/c1-5-29-21(28)18-13(2)27-20(16(12-23)17(25-27)10-11-22)24-19(18)14-6-8-15(9-7-14)26(3)4/h6-9,19,24H,5,10H2,1-4H3
InChIKeyXKBWTZKVYJVDOX-UHFFFAOYSA-N
XLogP2.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155805941
Propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135745163
Propan-2-yl 3-cyano-7-(2-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136428877
3-Cyano-7-(2,3-difluorophenyl)-5-methyl-2-propan-2-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 136458150
Ethyl 3-(t-butylimino)-2-(4-(dimethylamino)phenyl)-6-phenyl-3h-imidazo[1,2-b]pyrazole-7-carboxylate
CID 137346348
Ethyl 3-(cyclohexylimino)-2-(4-(dimethylamino)phenyl)-6-phenyl-3h-imidazo[1,2-b]pyrazole-7-carboxylate
CID 137346383
Ethyl 3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136027808
ethyl (7R)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842278
ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842279
Ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807247

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 155807397) is ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XKBWTZKVYJVDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-5-29-21(28)18-13(2)27-20(16(12-23)17(25-27)10-11-22)24-19(18)14-6-8-15(9-7-14)26(3)4/h6-9,19,24H,5,10H2,1-4H3.
What are the key properties of ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 390.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 155807397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).