5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid

C21H18N4O5 — CID 25102773

IUPAC5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1-c1cc(C(=O)O)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C21H18N4O5/c1-13-5-2-3-8-17(13)20-11-19(21(26)27)22-24(20)12-16-10-18(23-30-16)14-6-4-7-15(9-14)25(28)29/h2-9,11,16H,10,12H2,1H3,(H,26,27)
InChIKeyRZMABDKTFBDVMD-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.66
Rot. Bonds6

About 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid

5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid (PubChem CID 25102773) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
PubChem CID25102773
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1-c1cc(C(=O)O)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C21H18N4O5/c1-13-5-2-3-8-17(13)20-11-19(21(26)27)22-24(20)12-16-10-18(23-30-16)14-6-4-7-15(9-14)25(28)29/h2-9,11,16H,10,12H2,1H3,(H,26,27)
InChIKeyRZMABDKTFBDVMD-UHFFFAOYSA-N
XLogP3.66
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 42601285
N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 25102737
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 101494897
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
CID 150101350
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
(5R)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 171679243
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(3-pyrimidin-5-ylphenyl)-4,5-dihydro-1,2-oxazole
CID 171679195

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]pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid (CID 25102773) is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid is Cc1ccccc1-c1cc(C(=O)O)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]pyrazole-3-carboxylic acid?
The InChIKey is RZMABDKTFBDVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-5-2-3-8-17(13)20-11-19(21(26)27)22-24(20)12-16-10-18(23-30-16)14-6-4-7-15(9-14)25(28)29/h2-9,11,16H,10,12H2,1H3,(H,26,27).
What are the key properties of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid?
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrazole-3-carboxylic acid is sourced from PubChem (CID 25102773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).