tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate

C23H24N4O4 — CID 130294896

IUPACtert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)C3)cc3cn[nH]c23)cc1
InChIInChI=1S/C23H24N4O4/c1-23(2,3)31-22(29)27-10-9-16(13-27)18-11-17-12-24-26-20(17)19(25-18)14-5-7-15(8-6-14)21(28)30-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,26)
InChIKeyBQLYWQNKEYZEMJ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 130294896) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID130294896
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Nametert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)C3)cc3cn[nH]c23)cc1
InChIInChI=1S/C23H24N4O4/c1-23(2,3)31-22(29)27-10-9-16(13-27)18-11-17-12-24-26-20(17)19(25-18)14-5-7-15(8-6-14)21(28)30-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,26)
InChIKeyBQLYWQNKEYZEMJ-UHFFFAOYSA-N
XLogP4.05
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(7-fluoro-1H-indazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168902365
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[5-[(4-methoxycarbonylbenzoyl)amino]-3-methylpyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166477180
tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 145062429
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate (CID 130294896) is tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate is COC(=O)c1ccc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)C3)cc3cn[nH]c23)cc1.
What is the InChIKey of tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is BQLYWQNKEYZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-23(2,3)31-22(29)27-10-9-16(13-27)18-11-17-12-24-26-20(17)19(25-18)14-5-7-15(8-6-14)21(28)30-4/h5-9,11-12H,10,13H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 130294896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).