[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

C19H16ClFN4O3 — CID 136960169

IUPAC[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C19H16ClFN4O3/c1-28-18-3-9(2-10(7-26)11(18)8-27)14-6-17(25-24-14)19-22-15-4-12(20)13(21)5-16(15)23-19/h2-6,26-27H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyJEXIKYSTLJLHKH-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.41
Rot. Bonds5

About [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol

[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (PubChem CID 136960169) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
PubChem CID136960169
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C19H16ClFN4O3/c1-28-18-3-9(2-10(7-26)11(18)8-27)14-6-17(25-24-14)19-22-15-4-12(20)13(21)5-16(15)23-19/h2-6,26-27H,7-8H2,1H3,(H,22,23)(H,24,25)
InChIKeyJEXIKYSTLJLHKH-UHFFFAOYSA-N
XLogP3.41
TPSA107.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The IUPAC name of [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol (CID 136960169) is [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol.
What is the SMILES notation for [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The canonical SMILES for [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is COc1cc(-c2cc(-c3nc4cc(Cl)c(F)cc4[nH]3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
The InChIKey is JEXIKYSTLJLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-28-18-3-9(2-10(7-26)11(18)8-27)14-6-17(25-24-14)19-22-15-4-12(20)13(21)5-16(15)23-19/h2-6,26-27H,7-8H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol?
[5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol has a molecular weight of 402.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol is sourced from PubChem (CID 136960169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).