ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate

C18H17N7O2 — CID 1181758

IUPACethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C)nc3c2cnn3-c2ccccc2)c1N
InChIInChI=1S/C18H17N7O2/c1-3-27-18(26)13-9-21-25(15(13)19)17-14-10-20-24(12-7-5-4-6-8-12)16(14)22-11(2)23-17/h4-10H,3,19H2,1-2H3
InChIKeyXKAUKOFUOHYENK-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.07
Rot. Bonds4

About ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 1181758) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID1181758
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C)nc3c2cnn3-c2ccccc2)c1N
InChIInChI=1S/C18H17N7O2/c1-3-27-18(26)13-9-21-25(15(13)19)17-14-10-20-24(12-7-5-4-6-8-12)16(14)22-11(2)23-17/h4-10H,3,19H2,1-2H3
InChIKeyXKAUKOFUOHYENK-UHFFFAOYSA-N
XLogP2.07
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate (CID 1181758) is ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(C)nc3c2cnn3-c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is XKAUKOFUOHYENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-3-27-18(26)13-9-21-25(15(13)19)17-14-10-20-24(12-7-5-4-6-8-12)16(14)22-11(2)23-17/h4-10H,3,19H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 1181758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).