2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole

C17H13N5O5S — CID 175153096

IUPAC2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2nc(CSc3ccccc3N3CCC=N3)oc2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5S/c23-21(24)13-8-11-15(9-14(13)22(25)26)27-17(19-11)10-28-16-5-2-1-4-12(16)20-7-3-6-18-20/h1-2,4-6,8-9H,3,7,10H2
InChIKeyVWXJSTCARVLPPC-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.13
Rot. Bonds6

About 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole

2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole (PubChem CID 175153096) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole
PubChem CID175153096
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2nc(CSc3ccccc3N3CCC=N3)oc2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5S/c23-21(24)13-8-11-15(9-14(13)22(25)26)27-17(19-11)10-28-16-5-2-1-4-12(16)20-7-3-6-18-20/h1-2,4-6,8-9H,3,7,10H2
InChIKeyVWXJSTCARVLPPC-UHFFFAOYSA-N
XLogP4.13
TPSA127.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole?
The IUPAC name of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole (CID 175153096) is 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole?
The canonical SMILES for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole is O=[N+]([O-])c1cc2nc(CSc3ccccc3N3CCC=N3)oc2cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole?
The InChIKey is VWXJSTCARVLPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c23-21(24)13-8-11-15(9-14(13)22(25)26)27-17(19-11)10-28-16-5-2-1-4-12(16)20-7-3-6-18-20/h1-2,4-6,8-9H,3,7,10H2.
What are the key properties of 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole?
2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole has a molecular weight of 399.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole is sourced from PubChem (CID 175153096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).