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

C25H21N5O4S — CID 24747875

IUPAC1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C25H21N5O4S/c31-25(26-15-21-10-5-11-35-21)24-14-22(17-6-2-1-3-7-17)27-29(24)16-20-13-23(28-34-20)18-8-4-9-19(12-18)30(32)33/h1-12,14,20H,13,15-16H2,(H,26,31)
InChIKeyWVGSMUFQJJLEMW-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.64
Rot. Bonds8

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

1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 24747875) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID24747875
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C25H21N5O4S/c31-25(26-15-21-10-5-11-35-21)24-14-22(17-6-2-1-3-7-17)27-29(24)16-20-13-23(28-34-20)18-8-4-9-19(12-18)30(32)33/h1-12,14,20H,13,15-16H2,(H,26,31)
InChIKeyWVGSMUFQJJLEMW-UHFFFAOYSA-N
XLogP4.64
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.64
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 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (CID 24747875) is 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is WVGSMUFQJJLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c31-25(26-15-21-10-5-11-35-21)24-14-22(17-6-2-1-3-7-17)27-29(24)16-20-13-23(28-34-20)18-8-4-9-19(12-18)30(32)33/h1-12,14,20H,13,15-16H2,(H,26,31).
What are the key properties of 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24747875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).