4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide

C27H24N6O3 — CID 21142498

IUPAC4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C27H24N6O3/c34-33(35)21-13-11-20(12-14-21)32-25(26-6-3-15-36-26)16-24(31-32)18-7-9-19(10-8-18)28-17-27-29-22-4-1-2-5-23(22)30-27/h1-15,25,28,33-34H,16-17H2,(H,29,30)
InChIKeyCOXDRFCFIOCDTI-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.53
Rot. Bonds7

About 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide

4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide (PubChem CID 21142498) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide
PubChem CID21142498
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C27H24N6O3/c34-33(35)21-13-11-20(12-14-21)32-25(26-6-3-15-36-26)16-24(31-32)18-7-9-19(10-8-18)28-17-27-29-22-4-1-2-5-23(22)30-27/h1-15,25,28,33-34H,16-17H2,(H,29,30)
InChIKeyCOXDRFCFIOCDTI-UHFFFAOYSA-N
XLogP4.53
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
5-tert-butyl-1-[4-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]triazole
CID 5021333
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1H-benzimidazole
CID 23610018
4-(1-aminoethenyl)-N-(1H-benzimidazol-2-ylmethyl)aniline
CID 59910528
3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
CID 177419417
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40716500
2-(1H-benzimidazol-2-ylmethylamino)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 137206092
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638
2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135968891
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
3-[3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 5115349
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide (CID 21142498) is 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)CC2c2ccco2)cc1.
What is the InChIKey of 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is COXDRFCFIOCDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c34-33(35)21-13-11-20(12-14-21)32-25(26-6-3-15-36-26)16-24(31-32)18-7-9-19(10-8-18)28-17-27-29-22-4-1-2-5-23(22)30-27/h1-15,25,28,33-34H,16-17H2,(H,29,30).
What are the key properties of 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide?
4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 480.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21142498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).