methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate

C20H16FN3O2 — CID 175790378

IUPACmethyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2F)C=NC3)c1
InChIInChI=1S/C20H16FN3O2/c1-26-20(25)14-6-4-5-13(9-14)12-24-19(15-7-2-3-8-17(15)21)16-10-22-11-18(16)23-24/h2-10H,11-12H2,1H3
InChIKeySLKNKLDIUMUWOH-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.46
Rot. Bonds4

About methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate

methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate (PubChem CID 175790378) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
PubChem CID175790378
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Namemethyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2F)C=NC3)c1
InChIInChI=1S/C20H16FN3O2/c1-26-20(25)14-6-4-5-13(9-14)12-24-19(15-7-2-3-8-17(15)21)16-10-22-11-18(16)23-24/h2-10H,11-12H2,1H3
InChIKeySLKNKLDIUMUWOH-UHFFFAOYSA-N
XLogP3.46
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate (CID 175790378) is methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc3c(c2-c2ccccc2F)C=NC3)c1.
What is the InChIKey of methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?
The InChIKey is SLKNKLDIUMUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-26-20(25)14-6-4-5-13(9-14)12-24-19(15-7-2-3-8-17(15)21)16-10-22-11-18(16)23-24/h2-10H,11-12H2,1H3.
What are the key properties of methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate?
methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate has a molecular weight of 349.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 175790378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).