5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide

C26H23N5O4S — CID 25102335

IUPAC5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C26H23N5O4S/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-21-9-5-11-36-21)28-30(25)16-20-13-23(29-35-20)18-7-4-8-19(12-18)31(33)34/h2-12,14,20H,13,15-16H2,1H3,(H,27,32)
InChIKeyHCADYXYIJVGGDD-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.95
Rot. Bonds8

About 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide

5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 25102335) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID25102335
Molecular FormulaC26H23N5O4S
Molecular Weight501.57 g/mol
Exact Mass501.15
IUPAC Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C26H23N5O4S/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-21-9-5-11-36-21)28-30(25)16-20-13-23(29-35-20)18-7-4-8-19(12-18)31(33)34/h2-12,14,20H,13,15-16H2,1H3,(H,27,32)
InChIKeyHCADYXYIJVGGDD-UHFFFAOYSA-N
XLogP4.95
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide (CID 25102335) is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2cccs2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is HCADYXYIJVGGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-21-9-5-11-36-21)28-30(25)16-20-13-23(29-35-20)18-7-4-8-19(12-18)31(33)34/h2-12,14,20H,13,15-16H2,1H3,(H,27,32).
What are the key properties of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide?
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 25102335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).