ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C16H28N4O2 — CID 59145522

IUPACethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(C)C)CN(C(C)C)C2(C)C
InChIInChI=1S/C16H28N4O2/c1-8-22-15(21)20-14(17-10(2)3)12-9-19(11(4)5)16(6,7)13(12)18-20/h10-11,17H,8-9H2,1-7H3
InChIKeyIFYFSOWCFOIFOO-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.17
Rot. Bonds4

About ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 59145522) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID59145522
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(C)C)CN(C(C)C)C2(C)C
InChIInChI=1S/C16H28N4O2/c1-8-22-15(21)20-14(17-10(2)3)12-9-19(11(4)5)16(6,7)13(12)18-20/h10-11,17H,8-9H2,1-7H3
InChIKeyIFYFSOWCFOIFOO-UHFFFAOYSA-N
XLogP3.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 59145522) is ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(C)C)CN(C(C)C)C2(C)C.
What is the InChIKey of ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is IFYFSOWCFOIFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-8-22-15(21)20-14(17-10(2)3)12-9-19(11(4)5)16(6,7)13(12)18-20/h10-11,17H,8-9H2,1-7H3.
What are the key properties of ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-5-propan-2-yl-3-(propan-2-ylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 59145522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).