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

C26H22F3N5O2 — CID 135159047

IUPAC2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol
SMILESCN1N=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C26H22F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)16-4-2-14(3-5-16)15-6-8-19(9-7-15)36-26(27,28)29/h2-11,23-24,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyZOXAQNSEMKSNBH-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.48
Rot. Bonds4

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

2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol (PubChem CID 135159047) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol.

Molecular Properties

Compound Name2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol
PubChem CID135159047
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol
SMILESCN1N=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C26H22F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)16-4-2-14(3-5-16)15-6-8-19(9-7-15)36-26(27,28)29/h2-11,23-24,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyZOXAQNSEMKSNBH-UHFFFAOYSA-N
XLogP4.48
TPSA85.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol?
The IUPAC name of 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol (CID 135159047) is 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol.
What is the SMILES notation for 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol?
The canonical SMILES for 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol is CN1N=C(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(O)C1c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol?
The InChIKey is ZOXAQNSEMKSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)16-4-2-14(3-5-16)15-6-8-19(9-7-15)36-26(27,28)29/h2-11,23-24,30,35H,12-13H2,1H3,(H,31,32).
What are the key properties of 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol?
2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol has a molecular weight of 493.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol is sourced from PubChem (CID 135159047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).