ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate

C17H19FN4O3 — CID 58015658

IUPACethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CNC2(C)C
InChIInChI=1S/C17H19FN4O3/c1-4-25-16(24)22-14(11-9-19-17(2,3)13(11)21-22)20-15(23)10-7-5-6-8-12(10)18/h5-8,19H,4,9H2,1-3H3,(H,20,23)
InChIKeyXUFXNVFIVQRTOV-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 58015658) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID58015658
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nameethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CNC2(C)C
InChIInChI=1S/C17H19FN4O3/c1-4-25-16(24)22-14(11-9-19-17(2,3)13(11)21-22)20-15(23)10-7-5-6-8-12(10)18/h5-8,19H,4,9H2,1-3H3,(H,20,23)
InChIKeyXUFXNVFIVQRTOV-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

Analyze ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (CID 58015658) is ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CNC2(C)C.
What is the InChIKey of ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is XUFXNVFIVQRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-4-25-16(24)22-14(11-9-19-17(2,3)13(11)21-22)20-15(23)10-7-5-6-8-12(10)18/h5-8,19H,4,9H2,1-3H3,(H,20,23).
What are the key properties of ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-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-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 58015658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).