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

C17H18F2N4O3 — CID 58015598

IUPACethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CNC2(C)C
InChIInChI=1S/C17H18F2N4O3/c1-4-26-16(25)23-14(11-8-20-17(2,3)13(11)22-23)21-15(24)10-6-5-9(18)7-12(10)19/h5-7,20H,4,8H2,1-3H3,(H,21,24)
InChIKeyCIHCCAVWQSSJNL-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.76
Rot. Bonds3

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

ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 58015598) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID58015598
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Nameethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CNC2(C)C
InChIInChI=1S/C17H18F2N4O3/c1-4-26-16(25)23-14(11-8-20-17(2,3)13(11)22-23)21-15(24)10-6-5-9(18)7-12(10)19/h5-7,20H,4,8H2,1-3H3,(H,21,24)
InChIKeyCIHCCAVWQSSJNL-UHFFFAOYSA-N
XLogP2.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
CID 69039016
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4-difluorobenzamide
CID 79499966
N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 10249866
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 1-(2,4-difluorobenzoyl)cyclopropane-1-carboxylate
CID 14994815
ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993637
2,4-difluoro-N-(4-propoxyphenyl)benzamide
CID 17178087
methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748401
N-(2,6-diethylphenyl)-2,4-difluorobenzamide
CID 2495338
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-difluorobenzamide
CID 29415155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate (CID 58015598) is ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccc(F)cc1F)CNC2(C)C.
What is the InChIKey of ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is CIHCCAVWQSSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-4-26-16(25)23-14(11-8-20-17(2,3)13(11)22-23)21-15(24)10-6-5-9(18)7-12(10)19/h5-7,20H,4,8H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 58015598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).