2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole

C15H14N4O3 — CID 4786122

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
SMILESCc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O3/c1-10-15(19(20)21)11(2)18(17-10)9-14-16-8-13(22-14)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyXOSRFCBOZNZJKZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole (PubChem CID 4786122) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
PubChem CID4786122
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
SMILESCc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O3/c1-10-15(19(20)21)11(2)18(17-10)9-14-16-8-13(22-14)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyXOSRFCBOZNZJKZ-UHFFFAOYSA-N
XLogP3.11
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.11
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

3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 32792520
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3-methylquinazolin-4-one
CID 35418570
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
CID 19542346
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole (CID 4786122) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole is Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole?
The InChIKey is XOSRFCBOZNZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-10-15(19(20)21)11(2)18(17-10)9-14-16-8-13(22-14)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole has a molecular weight of 298.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 4786122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).