5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol

C25H22FN5O — CID 135158991

IUPAC5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol
SMILESCN1N=C(c2ccc(-c3cccc(F)c3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H22FN5O/c1-31-23(25-28-20-10-17-12-27-13-18(17)11-21(20)29-25)24(32)22(30-31)15-7-5-14(6-8-15)16-3-2-4-19(26)9-16/h2-11,23-24,27,32H,12-13H2,1H3,(H,28,29)
InChIKeyLLIAWZNUXOOWOH-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.72
Rot. Bonds3

About 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol

5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol (PubChem CID 135158991) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol.

Molecular Properties

Compound Name5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol
PubChem CID135158991
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol
SMILESCN1N=C(c2ccc(-c3cccc(F)c3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C25H22FN5O/c1-31-23(25-28-20-10-17-12-27-13-18(17)11-21(20)29-25)24(32)22(30-31)15-7-5-14(6-8-15)16-3-2-4-19(26)9-16/h2-11,23-24,27,32H,12-13H2,1H3,(H,28,29)
InChIKeyLLIAWZNUXOOWOH-UHFFFAOYSA-N
XLogP3.72
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 11213695
(E)-1-(2-{2-[2-(4-tert-butyl-phenyl)-vinyl]-1H-benzimidazol-5-yl}-phenyl)-ethanol
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[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
CID 24759035
1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24759039
(3R,5R)-5-(6-tert-butyl-1H-benzimidazol-2-yl)pyrrolidin-3-ol
CID 89845361
4-[2-[(1S,2S)-1-amino-2-hydroxypropyl]-3H-benzimidazol-5-yl]benzonitrile
CID 118289757
2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
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Vista-IN-2
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2-[[4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethanol
CID 170535626
(2R)-1-[[1-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2,2-trifluoroethyl]amino]propan-2-ol
CID 118515873
2-[[(3S,4R)-1-cyclohexyl-4-fluoropyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410748
2-[[(3S,4R)-4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]oxymethyl]-5,6-dimethyl-1H-benzimidazole
CID 75410750

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol?
The IUPAC name of 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol (CID 135158991) is 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol.
What is the SMILES notation for 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol?
The canonical SMILES for 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol is CN1N=C(c2ccc(-c3cccc(F)c3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol?
The InChIKey is LLIAWZNUXOOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-31-23(25-28-20-10-17-12-27-13-18(17)11-21(20)29-25)24(32)22(30-31)15-7-5-14(6-8-15)16-3-2-4-19(26)9-16/h2-11,23-24,27,32H,12-13H2,1H3,(H,28,29).
What are the key properties of 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol?
5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol has a molecular weight of 427.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorophenyl)phenyl]-2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-ol is sourced from PubChem (CID 135158991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).