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

C18H18N4O2 — CID 135403053

IUPACethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C18H18N4O2/c1-3-24-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyGBYHMRPMACWVTB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.85
Rot. Bonds3

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

ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (PubChem CID 135403053) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
PubChem CID135403053
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Nameethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C18H18N4O2/c1-3-24-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyGBYHMRPMACWVTB-UHFFFAOYSA-N
XLogP2.85
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1H-indol-3-yl)-1H-pyrazole-5-carboxylate
CID 1265037
Tetrahydro-benzodipyrazole deriv. 7j
CID 135403026
Tetrahydro-benzodipyrazole deriv. 16i
CID 135403054
ethyl 4-benzoyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 11948801
methyl 3-(1-ethylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 71489159
hCA XII-IN-2c
CID 145965551
methyl 3-(1-butylindol-3-yl)-1H-pyrazole-5-carboxylate
CID 145975721
Tetrahydro-benzodipyrazole deriv. 6j
CID 135403043
Tetrahydro-benzodipyrazole deriv. 8j
CID 135403044
Tetrahydro-benzodipyrazole deriv. 10j
CID 135403045
Tetrahydro-benzodipyrazole deriv. 12j
CID 135403047
Tetrahydro-benzodipyrazole deriv. 6d
CID 135403049

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (CID 135403053) is ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c2c1CCc1[nH]ncc1-2.
What is the InChIKey of ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The InChIKey is GBYHMRPMACWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-24-18(23)16-13-8-9-15-14(10-19-20-15)17(13)22(21-16)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is sourced from PubChem (CID 135403053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).