4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole

C17H16N4O3 — CID 26748369

IUPAC4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole
SMILESCc1noc([N+](=O)[O-])c1/C=C\c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H16N4O3/c1-11-15(9-10-16-12(2)19-24-17(16)21(22)23)13(3)20(18-11)14-7-5-4-6-8-14/h4-10H,1-3H3/b10-9-
InChIKeyFYCDWZCJJBVSQK-KTKRTIGZSA-N
MW324.34 g/mol
LogP3.86
Rot. Bonds4

About 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole

4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole (PubChem CID 26748369) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole.

Molecular Properties

Compound Name4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole
PubChem CID26748369
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole
SMILESCc1noc([N+](=O)[O-])c1/C=C\c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H16N4O3/c1-11-15(9-10-16-12(2)19-24-17(16)21(22)23)13(3)20(18-11)14-7-5-4-6-8-14/h4-10H,1-3H3/b10-9-
InChIKeyFYCDWZCJJBVSQK-KTKRTIGZSA-N
XLogP3.86
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.86
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

4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole
CID 5344948
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
1-[5-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852263
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 85013648
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 17490159

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole?
The IUPAC name of 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole (CID 26748369) is 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole.
What is the SMILES notation for 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole?
The canonical SMILES for 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole is Cc1noc([N+](=O)[O-])c1/C=C\c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole?
The InChIKey is FYCDWZCJJBVSQK-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-15(9-10-16-12(2)19-24-17(16)21(22)23)13(3)20(18-11)14-7-5-4-6-8-14/h4-10H,1-3H3/b10-9-.
What are the key properties of 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole?
4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole has a molecular weight of 324.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-3-methyl-5-nitro-1,2-oxazole is sourced from PubChem (CID 26748369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).