5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

C20H18F3N5O — CID 135988679

IUPAC5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C20H18F3N5O/c1-11-2-5-13(6-3-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-7-4-12(9-24)8-15(14)26-19/h2-8,29H,9-10,24H2,1H3,(H,25,26)
InChIKeyBIJGLJOHTYNLDU-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.13
Rot. Bonds4

About 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (PubChem CID 135988679) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.

Molecular Properties

Compound Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
PubChem CID135988679
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C20H18F3N5O/c1-11-2-5-13(6-3-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-7-4-12(9-24)8-15(14)26-19/h2-8,29H,9-10,24H2,1H3,(H,25,26)
InChIKeyBIJGLJOHTYNLDU-UHFFFAOYSA-N
XLogP4.13
TPSA92.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol (CID 135988679) is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol.
What is the SMILES notation for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The canonical SMILES for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is Cc1ccc(-c2nn(CC(F)(F)F)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1.
What is the InChIKey of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
The InChIKey is BIJGLJOHTYNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-11-2-5-13(6-3-11)16-18(29)17(28(27-16)10-20(21,22)23)19-25-14-7-4-12(9-24)8-15(14)26-19/h2-8,29H,9-10,24H2,1H3,(H,25,26).
What are the key properties of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol?
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol has a molecular weight of 401.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol is sourced from PubChem (CID 135988679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).