[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol

C20H17F3N4O3 — CID 136960158

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C20H17F3N4O3/c1-30-18-5-10(4-11(8-28)13(18)9-29)15-7-17(27-26-15)19-24-14-3-2-12(20(21,22)23)6-16(14)25-19/h2-7,28-29H,8-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyPLNRZCHORSUPIA-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.63
Rot. Bonds5

About [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol

[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol (PubChem CID 136960158) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol
PubChem CID136960158
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C20H17F3N4O3/c1-30-18-5-10(4-11(8-28)13(18)9-29)15-7-17(27-26-15)19-24-14-3-2-12(20(21,22)23)6-16(14)25-19/h2-7,28-29H,8-9H2,1H3,(H,24,25)(H,26,27)
InChIKeyPLNRZCHORSUPIA-UHFFFAOYSA-N
XLogP3.63
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol (CID 136960158) is [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol is COc1cc(-c2cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol?
The InChIKey is PLNRZCHORSUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-30-18-5-10(4-11(8-28)13(18)9-29)15-7-17(27-26-15)19-24-14-3-2-12(20(21,22)23)6-16(14)25-19/h2-7,28-29H,8-9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol has a molecular weight of 418.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methoxy-5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]methanol is sourced from PubChem (CID 136960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).