ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C17H19FN4O3 — CID 68649269

IUPACethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C17H19FN4O3/c1-4-25-16(24)22-13-12(9-19-17(13,2)3)14(21-22)20-15(23)10-5-7-11(18)8-6-10/h5-8,19H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyLXCRCKKAHORFTD-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 68649269) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID68649269
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nameethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C17H19FN4O3/c1-4-25-16(24)22-13-12(9-19-17(13,2)3)14(21-22)20-15(23)10-5-7-11(18)8-6-10/h5-8,19H,4,9H2,1-3H3,(H,20,21,23)
InChIKeyLXCRCKKAHORFTD-UHFFFAOYSA-N
XLogP2.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 68649269) is ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)NC2.
What is the InChIKey of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is LXCRCKKAHORFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-4-25-16(24)22-13-12(9-19-17(13,2)3)14(21-22)20-15(23)10-5-7-11(18)8-6-10/h5-8,19H,4,9H2,1-3H3,(H,20,21,23).
What are the key properties of ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 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-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 68649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).