ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate

C23H26N6O2 — CID 3821850

IUPACethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N
InChIInChI=1S/C23H26N6O2/c1-6-31-22(30)16-13-25-28(20(16)24)18-12-17(23(3,4)5)26-21-19(14(2)27-29(18)21)15-10-8-7-9-11-15/h7-13H,6,24H2,1-5H3
InChIKeyIBEIBZLFSUNGPB-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.95
Rot. Bonds4

About ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate (PubChem CID 3821850) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
PubChem CID3821850
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nameethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N
InChIInChI=1S/C23H26N6O2/c1-6-31-22(30)16-13-25-28(20(16)24)18-12-17(23(3,4)5)26-21-19(14(2)27-29(18)21)15-10-8-7-9-11-15/h7-13H,6,24H2,1-5H3
InChIKeyIBEIBZLFSUNGPB-UHFFFAOYSA-N
XLogP3.95
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate (CID 3821850) is ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C(C)(C)C)nc3c(-c4ccccc4)c(C)nn23)c1N.
What is the InChIKey of ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate?
The InChIKey is IBEIBZLFSUNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-6-31-22(30)16-13-25-28(20(16)24)18-12-17(23(3,4)5)26-21-19(14(2)27-29(18)21)15-10-8-7-9-11-15/h7-13H,6,24H2,1-5H3.
What are the key properties of ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 3821850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).