ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H22N4O4 — CID 171905471

IUPACethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)nn2c(-c3ccc(OC)c(OC)c3)ccnc12
InChIInChI=1S/C23H22N4O4/c1-4-31-23(28)20-21(25-16-8-6-5-7-9-16)26-27-17(12-13-24-22(20)27)15-10-11-18(29-2)19(14-15)30-3/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyYLIYYBNMGHWAPP-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.33
Rot. Bonds7

About ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 171905471) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID171905471
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)nn2c(-c3ccc(OC)c(OC)c3)ccnc12
InChIInChI=1S/C23H22N4O4/c1-4-31-23(28)20-21(25-16-8-6-5-7-9-16)26-27-17(12-13-24-22(20)27)15-10-11-18(29-2)19(14-15)30-3/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyYLIYYBNMGHWAPP-UHFFFAOYSA-N
XLogP4.33
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 171905471) is ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)nn2c(-c3ccc(OC)c(OC)c3)ccnc12.
What is the InChIKey of ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YLIYYBNMGHWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-4-31-23(28)20-21(25-16-8-6-5-7-9-16)26-27-17(12-13-24-22(20)27)15-10-11-18(29-2)19(14-15)30-3/h5-14H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 171905471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).