ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C21H25FN4O4 — CID 69310279

IUPACethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)N(C(=O)C(C)C)C2
InChIInChI=1S/C21H25FN4O4/c1-6-30-20(29)26-16-15(11-25(21(16,4)5)19(28)12(2)3)17(24-26)23-18(27)13-7-9-14(22)10-8-13/h7-10,12H,6,11H2,1-5H3,(H,23,24,27)
InChIKeyIWDATRIEYICWHA-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.51
Rot. Bonds4

About ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 69310279) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID69310279
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Nameethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)N(C(=O)C(C)C)C2
InChIInChI=1S/C21H25FN4O4/c1-6-30-20(29)26-16-15(11-25(21(16,4)5)19(28)12(2)3)17(24-26)23-18(27)13-7-9-14(22)10-8-13/h7-10,12H,6,11H2,1-5H3,(H,23,24,27)
InChIKeyIWDATRIEYICWHA-UHFFFAOYSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 69310279) is ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)N(C(=O)C(C)C)C2.
What is the InChIKey of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is IWDATRIEYICWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-6-30-20(29)26-16-15(11-25(21(16,4)5)19(28)12(2)3)17(24-26)23-18(27)13-7-9-14(22)10-8-13/h7-10,12H,6,11H2,1-5H3,(H,23,24,27).
What are the key properties of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 69310279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).