ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate

C17H23N5O3 — CID 110458476

IUPACethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate
SMILESCCOC(=O)c1nn(C2CCN(C)CC2)c2c1-c1[nH][nH]c(=O)c1CC2
InChIInChI=1S/C17H23N5O3/c1-3-25-17(24)15-13-12(5-4-11-14(13)18-19-16(11)23)22(20-15)10-6-8-21(2)9-7-10/h10H,3-9H2,1-2H3,(H2,18,19,23)
InChIKeyPEJXBXMFIFRSKK-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.11
Rot. Bonds3

About ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate

ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate (PubChem CID 110458476) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate
PubChem CID110458476
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nameethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate
SMILESCCOC(=O)c1nn(C2CCN(C)CC2)c2c1-c1[nH][nH]c(=O)c1CC2
InChIInChI=1S/C17H23N5O3/c1-3-25-17(24)15-13-12(5-4-11-14(13)18-19-16(11)23)22(20-15)10-6-8-21(2)9-7-10/h10H,3-9H2,1-2H3,(H2,18,19,23)
InChIKeyPEJXBXMFIFRSKK-UHFFFAOYSA-N
XLogP1.11
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate?
The IUPAC name of ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate (CID 110458476) is ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate.
What is the SMILES notation for ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate?
The canonical SMILES for ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate is CCOC(=O)c1nn(C2CCN(C)CC2)c2c1-c1[nH][nH]c(=O)c1CC2.
What is the InChIKey of ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate?
The InChIKey is PEJXBXMFIFRSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-25-17(24)15-13-12(5-4-11-14(13)18-19-16(11)23)22(20-15)10-6-8-21(2)9-7-10/h10H,3-9H2,1-2H3,(H2,18,19,23).
What are the key properties of ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate?
ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-methylpiperidin-4-yl)-3-oxo-1,2,4,5-tetrahydropyrazolo[3,4-e]indazole-8-carboxylate is sourced from PubChem (CID 110458476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).