2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol

C19H17BrFN3O — CID 155591323

IUPAC2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
SMILESCN1Cc2nn(Cc3ccc(O)c(Br)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C19H17BrFN3O/c1-23-10-14-17(11-23)22-24(9-12-6-7-18(25)15(20)8-12)19(14)13-4-2-3-5-16(13)21/h2-8,25H,9-11H2,1H3
InChIKeyWPKCVIDQYKLZJK-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.15
Rot. Bonds3

About 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol

2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol (PubChem CID 155591323) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
PubChem CID155591323
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
SMILESCN1Cc2nn(Cc3ccc(O)c(Br)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C19H17BrFN3O/c1-23-10-14-17(11-23)22-24(9-12-6-7-18(25)15(20)8-12)19(14)13-4-2-3-5-16(13)21/h2-8,25H,9-11H2,1H3
InChIKeyWPKCVIDQYKLZJK-UHFFFAOYSA-N
XLogP4.15
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol?
The IUPAC name of 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol (CID 155591323) is 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol is CN1Cc2nn(Cc3ccc(O)c(Br)c3)c(-c3ccccc3F)c2C1.
What is the InChIKey of 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol?
The InChIKey is WPKCVIDQYKLZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-23-10-14-17(11-23)22-24(9-12-6-7-18(25)15(20)8-12)19(14)13-4-2-3-5-16(13)21/h2-8,25H,9-11H2,1H3.
What are the key properties of 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol?
2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol has a molecular weight of 402.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol is sourced from PubChem (CID 155591323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).