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

C19H17N5O5 — CID 136960163

IUPAC[2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C19H17N5O5/c1-29-18-5-10(4-11(8-25)13(18)9-26)15-7-17(23-22-15)19-20-14-3-2-12(24(27)28)6-16(14)21-19/h2-7,25-26H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeySHQQZLRUXRAMMV-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.52
Rot. Bonds6

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

[2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol (PubChem CID 136960163) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
PubChem CID136960163
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name[2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C19H17N5O5/c1-29-18-5-10(4-11(8-25)13(18)9-26)15-7-17(23-22-15)19-20-14-3-2-12(24(27)28)6-16(14)21-19/h2-7,25-26H,8-9H2,1H3,(H,20,21)(H,22,23)
InChIKeySHQQZLRUXRAMMV-UHFFFAOYSA-N
XLogP2.52
TPSA150.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The IUPAC name of [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol (CID 136960163) is [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol is COc1cc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The InChIKey is SHQQZLRUXRAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-29-18-5-10(4-11(8-25)13(18)9-26)15-7-17(23-22-15)19-20-14-3-2-12(24(27)28)6-16(14)21-19/h2-7,25-26H,8-9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
[2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol has a molecular weight of 395.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methoxy-5-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol is sourced from PubChem (CID 136960163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).