ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate

C18H18N4O3 — CID 135403043

IUPACethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C18H18N4O3/c1-3-25-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)11-4-6-12(24-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJILYTRJIQCCTNZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.55
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate

ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (PubChem CID 135403043) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
PubChem CID135403043
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C18H18N4O3/c1-3-25-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)11-4-6-12(24-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJILYTRJIQCCTNZ-UHFFFAOYSA-N
XLogP2.55
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (CID 135403043) is ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCc1[nH]ncc1-2.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The InChIKey is JILYTRJIQCCTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-25-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)11-4-6-12(24-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is sourced from PubChem (CID 135403043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).