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

C22H25N5O4 — CID 135558495

IUPACethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O4/c1-4-31-22(28)18-14(2)24-20-17(13-23)21(26-9-11-30-12-10-26)25-27(20)19(18)15-5-7-16(29-3)8-6-15/h5-8,19,24H,4,9-12H2,1-3H3
InChIKeyLRUKNAZKEWBBRW-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.45
Rot. Bonds5

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

ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135558495) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135558495
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Nameethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C22H25N5O4/c1-4-31-22(28)18-14(2)24-20-17(13-23)21(26-9-11-30-12-10-26)25-27(20)19(18)15-5-7-16(29-3)8-6-15/h5-8,19,24H,4,9-12H2,1-3H3
InChIKeyLRUKNAZKEWBBRW-UHFFFAOYSA-N
XLogP2.45
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135558495) is ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LRUKNAZKEWBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-31-22(28)18-14(2)24-20-17(13-23)21(26-9-11-30-12-10-26)25-27(20)19(18)15-5-7-16(29-3)8-6-15/h5-8,19,24H,4,9-12H2,1-3H3.
What are the key properties of ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-7-(4-methoxyphenyl)-5-methyl-2-morpholin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135558495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).