5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole

C20H16N4O3 — CID 168994769

IUPAC5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-n3cccn3)cc2)nc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O3/c1-14-19(13-15-3-7-18(8-4-15)24(25)26)22-20(27-14)16-5-9-17(10-6-16)23-12-2-11-21-23/h2-12H,13H2,1H3
InChIKeyNVKQZJDPLQJRHO-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.33
Rot. Bonds5

About 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole

5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole (PubChem CID 168994769) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole
PubChem CID168994769
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-n3cccn3)cc2)nc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O3/c1-14-19(13-15-3-7-18(8-4-15)24(25)26)22-20(27-14)16-5-9-17(10-6-16)23-12-2-11-21-23/h2-12H,13H2,1H3
InChIKeyNVKQZJDPLQJRHO-UHFFFAOYSA-N
XLogP4.33
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16962846
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 110632792
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
5-chloro-6-methyl-3-[(4-nitrophenyl)methyl]-1,4-oxazin-2-one
CID 58112575
(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 27239082
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
CID 139392054
5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
CID 5323678
5-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]furan-2-carboxamide
CID 71941563
1-(2-methyl-5-nitrophenyl)pyrazole
CID 175295716
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole (CID 168994769) is 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole is Cc1oc(-c2ccc(-n3cccn3)cc2)nc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole?
The InChIKey is NVKQZJDPLQJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-14-19(13-15-3-7-18(8-4-15)24(25)26)22-20(27-14)16-5-9-17(10-6-16)23-12-2-11-21-23/h2-12H,13H2,1H3.
What are the key properties of 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole?
5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole has a molecular weight of 360.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)-1,3-oxazole is sourced from PubChem (CID 168994769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).