ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C17H20N4O4 — CID 147348547

IUPACethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1N)CN(OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C17H20N4O4/c1-4-24-16(23)21-14(18)12-10-20(17(2,3)13(12)19-21)25-15(22)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3
InChIKeyDEXTUNKUGDQROI-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.29
Rot. Bonds3

About ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 147348547) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID147348547
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1N)CN(OC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C17H20N4O4/c1-4-24-16(23)21-14(18)12-10-20(17(2,3)13(12)19-21)25-15(22)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3
InChIKeyDEXTUNKUGDQROI-UHFFFAOYSA-N
XLogP2.29
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-tert-Butyl 1-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate
CID 11859042
ethyl 5-carbonochloridoyl-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 57523204
ethyl 5-carbonochloridoyl-3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 57523285
Ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
CID 58015598
5-O-tert-butyl 2-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015623
5-O-tert-butyl 2-O-ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015630
Ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
CID 58015658
Ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
CID 58015693
5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015719
Ethyl 3-(4-fluorobenzamido)-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate
CID 68649269
Ethyl 5-(2,2-dimethylpropanoyl)-3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-1(4H)-carboxylate
CID 68649346
ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 69310279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 147348547) is ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1N)CN(OC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is DEXTUNKUGDQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-4-24-16(23)21-14(18)12-10-20(17(2,3)13(12)19-21)25-15(22)11-8-6-5-7-9-11/h5-9H,4,10,18H2,1-3H3.
What are the key properties of ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-benzoyloxy-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 147348547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).