2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole

C18H15N5O4 — CID 136929767

IUPAC2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
SMILESCOc1ccc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)c(OC)c1
InChIInChI=1S/C18H15N5O4/c1-26-11-4-5-12(17(8-11)27-2)14-9-16(22-21-14)18-19-13-6-3-10(23(24)25)7-15(13)20-18/h3-9H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPQUAORMWFUHZHN-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.55
Rot. Bonds5

About 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole

2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole (PubChem CID 136929767) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
PubChem CID136929767
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
SMILESCOc1ccc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)c(OC)c1
InChIInChI=1S/C18H15N5O4/c1-26-11-4-5-12(17(8-11)27-2)14-9-16(22-21-14)18-19-13-6-3-10(23(24)25)7-15(13)20-18/h3-9H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPQUAORMWFUHZHN-UHFFFAOYSA-N
XLogP3.55
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960166
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
6-methoxy-2-(3-phenyl-1H-pyrazol-5-yl)-1H-benzimidazole
CID 136929757
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
CID 23085740
[3-fluoro-4-[5-(6-methoxy-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960147
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole (CID 136929767) is 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole is COc1ccc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]n2)c(OC)c1.
What is the InChIKey of 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The InChIKey is PQUAORMWFUHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-26-11-4-5-12(17(8-11)27-2)14-9-16(22-21-14)18-19-13-6-3-10(23(24)25)7-15(13)20-18/h3-9H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole has a molecular weight of 365.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 136929767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).