[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol

C18H15N5O4 — CID 136960166

IUPAC[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(CO)ccc1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)[nH]n1
InChIInChI=1S/C18H15N5O4/c1-27-17-6-10(9-24)2-4-12(17)14-8-16(22-21-14)18-19-13-5-3-11(23(25)26)7-15(13)20-18/h2-8,24H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHRFUFYRUDTVBGO-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.03
Rot. Bonds5

About [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol

[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol (PubChem CID 136960166) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
PubChem CID136960166
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
SMILESCOc1cc(CO)ccc1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)[nH]n1
InChIInChI=1S/C18H15N5O4/c1-27-17-6-10(9-24)2-4-12(17)14-8-16(22-21-14)18-19-13-5-3-11(23(25)26)7-15(13)20-18/h2-8,24H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyHRFUFYRUDTVBGO-UHFFFAOYSA-N
XLogP3.03
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929767
[3-fluoro-4-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960147
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
CID 110533146
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
[2-(4-nitro-1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]methanol
CID 136609013
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-(hydroxymethyl)phenyl]methanol;[3-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-5-methoxyphenyl]methanol;[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-methoxyphenyl]methanol;[4-[5-(6-chloro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;6-chloro-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole;2-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole;[3-fluoro-4-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol;6-fluoro-2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 161386373
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The IUPAC name of [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol (CID 136960166) is [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol.
What is the SMILES notation for [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The canonical SMILES for [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol is COc1cc(CO)ccc1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)[nH]n1.
What is the InChIKey of [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
The InChIKey is HRFUFYRUDTVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-27-17-6-10(9-24)2-4-12(17)14-8-16(22-21-14)18-19-13-5-3-11(23(25)26)7-15(13)20-18/h2-8,24H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol?
[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol has a molecular weight of 365.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol is sourced from PubChem (CID 136960166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).