4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole

C12H10ClN3O — CID 103123679

IUPAC4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole
SMILESCn1nc(-c2ocnc2CCl)c2ccccc21
InChIInChI=1S/C12H10ClN3O/c1-16-10-5-3-2-4-8(10)11(15-16)12-9(6-13)14-7-17-12/h2-5,7H,6H2,1H3
InChIKeyNIIWDMQHTMDYOI-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.97
Rot. Bonds2

About 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole

4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole (PubChem CID 103123679) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole
PubChem CID103123679
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole
SMILESCn1nc(-c2ocnc2CCl)c2ccccc21
InChIInChI=1S/C12H10ClN3O/c1-16-10-5-3-2-4-8(10)11(15-16)12-9(6-13)14-7-17-12/h2-5,7H,6H2,1H3
InChIKeyNIIWDMQHTMDYOI-UHFFFAOYSA-N
XLogP2.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole (CID 103123679) is 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole is Cn1nc(-c2ocnc2CCl)c2ccccc21.
What is the InChIKey of 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole?
The InChIKey is NIIWDMQHTMDYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-16-10-5-3-2-4-8(10)11(15-16)12-9(6-13)14-7-17-12/h2-5,7H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole?
4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole has a molecular weight of 247.69 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(1-methylindazol-3-yl)-1,3-oxazole is sourced from PubChem (CID 103123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).