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

C26H20F3N5O2 — CID 135988632

IUPAC1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C26H20F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)15-7-5-14(6-8-15)16-3-2-4-19(9-16)36-26(27,28)29/h2-11,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyOKSUBPKJNSDXRZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.50
Rot. Bonds4

About 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol

1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol (PubChem CID 135988632) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol.

Molecular Properties

Compound Name1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
PubChem CID135988632
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C26H20F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)15-7-5-14(6-8-15)16-3-2-4-19(9-16)36-26(27,28)29/h2-11,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyOKSUBPKJNSDXRZ-UHFFFAOYSA-N
XLogP5.50
TPSA87.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-tert-butyl-4-methoxy-2-methylpyrazol-3-yl)-4-methoxy-6-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine
CID 136073180
2-[4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;tris(2,2,2-trifluoroacetic acid)
CID 117076981
2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117076962
N-[4-(trifluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)-1H-benzimidazol-2-amine
CID 132111429
2-Methyl-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydropyrazol-4-ol
CID 135158989
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
2-(1H-indazol-3-yl)-6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazole
CID 135804566
1-Methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-4-ol
CID 135857351
3-[4-(Morpholin-4-ylmethyl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135857382
CID 135857393
CID 135857393
2-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-5-(2-difluoromethoxyphenyl)-1H-benzimidazole
CID 135981280
3-[4-(2-Fluorophenyl)phenyl]-1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988626

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
The IUPAC name of 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol (CID 135988632) is 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol.
What is the SMILES notation for 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
The canonical SMILES for 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol is Cn1nc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(O)c1-c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
The InChIKey is OKSUBPKJNSDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-34-23(25-31-20-10-17-12-30-13-18(17)11-21(20)32-25)24(35)22(33-34)15-7-5-14(6-8-15)16-3-2-4-19(9-16)36-26(27,28)29/h2-11,30,35H,12-13H2,1H3,(H,31,32).
What are the key properties of 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol has a molecular weight of 491.47 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol is sourced from PubChem (CID 135988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).