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

C20H19N5O3 — CID 155807247

IUPACethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(OC)cc1
InChIInChI=1S/C20H19N5O3/c1-4-28-20(26)17-12(2)25-19(15(11-22)16(24-25)9-10-21)23-18(17)13-5-7-14(27-3)8-6-13/h5-8,18,23H,4,9H2,1-3H3
InChIKeyWHHQZXKUZQOENI-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.79
Rot. Bonds5

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

ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 155807247) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID155807247
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Nameethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(OC)cc1
InChIInChI=1S/C20H19N5O3/c1-4-28-20(26)17-12(2)25-19(15(11-22)16(24-25)9-10-21)23-18(17)13-5-7-14(27-3)8-6-13/h5-8,18,23H,4,9H2,1-3H3
InChIKeyWHHQZXKUZQOENI-UHFFFAOYSA-N
XLogP2.79
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

9-(4-Methoxyphenyl)-2-methyl-3-phenyl-5,6,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-ol
CID 4971206
4-ethyl-2-[5-[(4-methoxyphenyl)methylamino]-3-methylpyrazol-1-yl]-1H-pyrimidin-6-one
CID 169018018
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-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171346652
Ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171350039
Ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135558495
Ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155805941
Ethyl 3-(t-butylimino)-2-(4-methoxyphenyl)-6-phenyl-3h-pyrazolo[1,5-a]imidazole-7-carboxylate
CID 137346336
Ethyl 3-(cyclohexylimino)-2-(4-methoxyphenyl)-6-phenyl-3h-imidazo[1,2-b]pyrazole-7-carboxylate
CID 137346370
7-Amino-2-(t-butyl)-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 138753478
Ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 4916165
ethyl (7S)-5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 135764271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 155807247) is ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(CC#N)c(C#N)c2NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WHHQZXKUZQOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-4-28-20(26)17-12(2)25-19(15(11-22)16(24-25)9-10-21)23-18(17)13-5-7-14(27-3)8-6-13/h5-8,18,23H,4,9H2,1-3H3.
What are the key properties of ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-2-(cyanomethyl)-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.79, 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-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 155807247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).