2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol

C19H23N5O4 — CID 136609057

IUPAC2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol
SMILESCCc1cc2nc(-c3nn(C4CCCCO4)cc3[N+](=O)[O-])[nH]c2cc1CCO
InChIInChI=1S/C19H23N5O4/c1-2-12-9-14-15(10-13(12)6-7-25)21-19(20-14)18-16(24(26)27)11-23(22-18)17-5-3-4-8-28-17/h9-11,17,25H,2-8H2,1H3,(H,20,21)
InChIKeyCLTBAJNBTNOKCL-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.13
Rot. Bonds6

About 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol

2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol (PubChem CID 136609057) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol
PubChem CID136609057
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol
SMILESCCc1cc2nc(-c3nn(C4CCCCO4)cc3[N+](=O)[O-])[nH]c2cc1CCO
InChIInChI=1S/C19H23N5O4/c1-2-12-9-14-15(10-13(12)6-7-25)21-19(20-14)18-16(24(26)27)11-23(22-18)17-5-3-4-8-28-17/h9-11,17,25H,2-8H2,1H3,(H,20,21)
InChIKeyCLTBAJNBTNOKCL-UHFFFAOYSA-N
XLogP3.13
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol?
The IUPAC name of 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol (CID 136609057) is 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol.
What is the SMILES notation for 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol?
The canonical SMILES for 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol is CCc1cc2nc(-c3nn(C4CCCCO4)cc3[N+](=O)[O-])[nH]c2cc1CCO.
What is the InChIKey of 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol?
The InChIKey is CLTBAJNBTNOKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-2-12-9-14-15(10-13(12)6-7-25)21-19(20-14)18-16(24(26)27)11-23(22-18)17-5-3-4-8-28-17/h9-11,17,25H,2-8H2,1H3,(H,20,21).
What are the key properties of 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol?
2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol has a molecular weight of 385.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol is sourced from PubChem (CID 136609057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).