methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate

C17H18FN3O3 — CID 139017863

IUPACmethyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn(C)nc2CN1C(=O)CCc1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-20-9-12-14(19-20)10-21(16(12)17(23)24-2)15(22)8-7-11-5-3-4-6-13(11)18/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyOFQZTIVHDDMMHQ-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.75
Rot. Bonds4

About methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate

methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate (PubChem CID 139017863) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate
PubChem CID139017863
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namemethyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn(C)nc2CN1C(=O)CCc1ccccc1F
InChIInChI=1S/C17H18FN3O3/c1-20-9-12-14(19-20)10-21(16(12)17(23)24-2)15(22)8-7-11-5-3-4-6-13(11)18/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyOFQZTIVHDDMMHQ-UHFFFAOYSA-N
XLogP1.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate with MolForge

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Related Compounds

3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
4-[3-(2-fluorophenyl)propanoyl]-1-methylpiperazin-2-one
CID 110708111
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 110852445
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109408
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
3-(2-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38534369
5-[2-(4-fluorophenoxy)acetyl]-N-[(2-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 110248175
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate (CID 139017863) is methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate is COC(=O)C1c2cn(C)nc2CN1C(=O)CCc1ccccc1F.
What is the InChIKey of methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate?
The InChIKey is OFQZTIVHDDMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20-9-12-14(19-20)10-21(16(12)17(23)24-2)15(22)8-7-11-5-3-4-6-13(11)18/h3-6,9,16H,7-8,10H2,1-2H3.
What are the key properties of methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate?
methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2-fluorophenyl)propanoyl]-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-4-carboxylate is sourced from PubChem (CID 139017863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).