4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole

C16H14Br2N2O — CID 107087932

IUPAC4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc3ccccc3c2Br)c1CBr
InChIInChI=1S/C16H14Br2N2O/c1-10-13(9-17)16(20(2)19-10)21-14-8-7-11-5-3-4-6-12(11)15(14)18/h3-8H,9H2,1-2H3
InChIKeyMRQHQGNWJZDWRO-UHFFFAOYSA-N
MW410.11 g/mol
LogP5.33
Rot. Bonds3

About 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole

4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole (PubChem CID 107087932) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole
PubChem CID107087932
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2ccc3ccccc3c2Br)c1CBr
InChIInChI=1S/C16H14Br2N2O/c1-10-13(9-17)16(20(2)19-10)21-14-8-7-11-5-3-4-6-12(11)15(14)18/h3-8H,9H2,1-2H3
InChIKeyMRQHQGNWJZDWRO-UHFFFAOYSA-N
XLogP5.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole (CID 107087932) is 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2ccc3ccccc3c2Br)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole?
The InChIKey is MRQHQGNWJZDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c1-10-13(9-17)16(20(2)19-10)21-14-8-7-11-5-3-4-6-12(11)15(14)18/h3-8H,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole has a molecular weight of 410.11 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(1-bromonaphthalen-2-yl)oxy-1,3-dimethylpyrazole is sourced from PubChem (CID 107087932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).