5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C25H34N6O5 — CID 11237328

IUPAC5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H34N6O5/c1-6-35-24(34)31-20-16-30(23(33)36-25(2,3)4)15-19(20)21(27-31)26-22(32)17-7-9-18(10-8-17)29-13-11-28(5)12-14-29/h7-10H,6,11-16H2,1-5H3,(H,26,27,32)
InChIKeyYLYRHIITRIEACU-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.14
Rot. Bonds4

About 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 11237328) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
PubChem CID11237328
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H34N6O5/c1-6-35-24(34)31-20-16-30(23(33)36-25(2,3)4)15-19(20)21(27-31)26-22(32)17-7-9-18(10-8-17)29-13-11-28(5)12-14-29/h7-10H,6,11-16H2,1-5H3,(H,26,27,32)
InChIKeyYLYRHIITRIEACU-UHFFFAOYSA-N
XLogP3.14
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67202898
hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 44519303
2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67030952
benzyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 67030608
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71476793
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 141232147
tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 153409888
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 11237328) is 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The InChIKey is YLYRHIITRIEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-6-35-24(34)31-20-16-30(23(33)36-25(2,3)4)15-19(20)21(27-31)26-22(32)17-7-9-18(10-8-17)29-13-11-28(5)12-14-29/h7-10H,6,11-16H2,1-5H3,(H,26,27,32).
What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 11237328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).