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

C20H19BrFN3O — CID 155591334

IUPAC2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCOc1cc(Br)cc(Cn2nc3c(c2-c2ccccc2F)CN(C)C3)c1
InChIInChI=1S/C20H19BrFN3O/c1-24-11-17-19(12-24)23-25(20(17)16-5-3-4-6-18(16)22)10-13-7-14(21)9-15(8-13)26-2/h3-9H,10-12H2,1-2H3
InChIKeyHKXPHZJYSSIIME-UHFFFAOYSA-N
MW416.29 g/mol
LogP4.45
Rot. Bonds4

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

2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole (PubChem CID 155591334) has the molecular formula C20H19BrFN3O and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
PubChem CID155591334
Molecular FormulaC20H19BrFN3O
Molecular Weight416.29 g/mol
Exact Mass415.07
IUPAC Name2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCOc1cc(Br)cc(Cn2nc3c(c2-c2ccccc2F)CN(C)C3)c1
InChIInChI=1S/C20H19BrFN3O/c1-24-11-17-19(12-24)23-25(20(17)16-5-3-4-6-18(16)22)10-13-7-14(21)9-15(8-13)26-2/h3-9H,10-12H2,1-2H3
InChIKeyHKXPHZJYSSIIME-UHFFFAOYSA-N
XLogP4.45
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The IUPAC name of 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole (CID 155591334) is 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The canonical SMILES for 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole is COc1cc(Br)cc(Cn2nc3c(c2-c2ccccc2F)CN(C)C3)c1.
What is the InChIKey of 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The InChIKey is HKXPHZJYSSIIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O/c1-24-11-17-19(12-24)23-25(20(17)16-5-3-4-6-18(16)22)10-13-7-14(21)9-15(8-13)26-2/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole has a molecular weight of 416.29 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxyphenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 155591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).