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

C17H18FN5O5 — CID 69039016

IUPACethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1[N+](=O)[O-])CNC2(C)C
InChIInChI=1S/C17H18FN5O5/c1-4-28-16(25)22-14(11-8-19-17(2,3)13(11)21-22)20-15(24)10-6-5-9(18)7-12(10)23(26)27/h5-7,19H,4,8H2,1-3H3,(H,20,24)
InChIKeySUYSRGORISMOSF-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.53
Rot. Bonds4

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

ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 69039016) has the molecular formula C17H18FN5O5 and a molecular weight of 391.36 g/mol. Its IUPAC name is ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID69039016
Molecular FormulaC17H18FN5O5
Molecular Weight391.36 g/mol
Exact Mass391.13
IUPAC Nameethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1[N+](=O)[O-])CNC2(C)C
InChIInChI=1S/C17H18FN5O5/c1-4-28-16(25)22-14(11-8-19-17(2,3)13(11)21-22)20-15(24)10-6-5-9(18)7-12(10)23(26)27/h5-7,19H,4,8H2,1-3H3,(H,20,24)
InChIKeySUYSRGORISMOSF-UHFFFAOYSA-N
XLogP2.53
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (CID 69039016) is ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1[N+](=O)[O-])CNC2(C)C.
What is the InChIKey of ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is SUYSRGORISMOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O5/c1-4-28-16(25)22-14(11-8-19-17(2,3)13(11)21-22)20-15(24)10-6-5-9(18)7-12(10)23(26)27/h5-7,19H,4,8H2,1-3H3,(H,20,24).
What are the key properties of ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 69039016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).