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

C26H20F3N5O2 — CID 135988874

IUPAC1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)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)16-4-2-14(3-5-16)15-6-8-19(9-7-15)36-26(27,28)29/h2-11,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyTWCMXXPKKNQSMI-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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol

1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol (PubChem CID 135988874) 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-[4-(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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
PubChem CID135988874
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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol
SMILESCn1nc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)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)16-4-2-14(3-5-16)15-6-8-19(9-7-15)36-26(27,28)29/h2-11,30,35H,12-13H2,1H3,(H,31,32)
InChIKeyTWCMXXPKKNQSMI-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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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-[4-(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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol (CID 135988874) is 1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[4-(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-[4-(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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol is Cn1nc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
The InChIKey is TWCMXXPKKNQSMI-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)16-4-2-14(3-5-16)15-6-8-19(9-7-15)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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol?
1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3-[4-[4-(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-[4-(trifluoromethoxy)phenyl]phenyl]pyrazol-4-ol is sourced from PubChem (CID 135988874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).