2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole

C13H11ClN4O3 — CID 75442442

IUPAC2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2ncc3cc([N+](=O)[O-])cc(Cl)c32)oc1C
InChIInChI=1S/C13H11ClN4O3/c1-7-8(2)21-12(16-7)6-17-13-9(5-15-17)3-10(18(19)20)4-11(13)14/h3-5H,6H2,1-2H3
InChIKeyODLWXQQYWHPUNR-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.25
Rot. Bonds3

About 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole

2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 75442442) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID75442442
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2ncc3cc([N+](=O)[O-])cc(Cl)c32)oc1C
InChIInChI=1S/C13H11ClN4O3/c1-7-8(2)21-12(16-7)6-17-13-9(5-15-17)3-10(18(19)20)4-11(13)14/h3-5H,6H2,1-2H3
InChIKeyODLWXQQYWHPUNR-UHFFFAOYSA-N
XLogP3.25
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.25
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-[(7-Chloro-5-nitroindazol-1-yl)methyl]-5-methyl-1,3,4-oxadiazole
CID 75505561
2-[(7-Chloro-5-nitroindazol-2-yl)methyl]-4,5-dimethyl-1,3-oxazole
CID 132314025
2,5-Dimethyl-4-[(3-methyl-5-nitroindazol-1-yl)methyl]-1,3-oxazole
CID 145880254

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole (CID 75442442) is 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(Cn2ncc3cc([N+](=O)[O-])cc(Cl)c32)oc1C.
What is the InChIKey of 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is ODLWXQQYWHPUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-7-8(2)21-12(16-7)6-17-13-9(5-15-17)3-10(18(19)20)4-11(13)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole?
2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 306.71 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-5-nitroindazol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 75442442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).