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

C24H23N5O3 — CID 171346652

IUPACethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C#N)c2NC1c1ccc(OC)cc1
InChIInChI=1S/C24H23N5O3/c1-4-32-24(30)20-15(2)29-23(27-21(20)16-10-12-18(31-3)13-11-16)19(14-25)22(28-29)26-17-8-6-5-7-9-17/h5-13,21,27H,4H2,1-3H3,(H,26,28)
InChIKeyUMJRFOOREPURHW-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.47
Rot. Bonds6

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

ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 171346652) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID171346652
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Nameethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C#N)c2NC1c1ccc(OC)cc1
InChIInChI=1S/C24H23N5O3/c1-4-32-24(30)20-15(2)29-23(27-21(20)16-10-12-18(31-3)13-11-16)19(14-25)22(28-29)26-17-8-6-5-7-9-17/h5-13,21,27H,4H2,1-3H3,(H,26,28)
InChIKeyUMJRFOOREPURHW-UHFFFAOYSA-N
XLogP4.47
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 171346652) is ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C#N)c2NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UMJRFOOREPURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-4-32-24(30)20-15(2)29-23(27-21(20)16-10-12-18(31-3)13-11-16)19(14-25)22(28-29)26-17-8-6-5-7-9-17/h5-13,21,27H,4H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-3-cyano-5-(4-methoxyphenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171346652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).