4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine

C12H20BrN3O — CID 107080299

IUPAC4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine
SMILESCc1nn(C)c(N2CC(C)OCC2C)c1CBr
InChIInChI=1S/C12H20BrN3O/c1-8-7-17-9(2)6-16(8)12-11(5-13)10(3)14-15(12)4/h8-9H,5-7H2,1-4H3
InChIKeySFHNNMCTJTZQPM-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.24
Rot. Bonds2

About 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine

4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine (PubChem CID 107080299) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine
PubChem CID107080299
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine
SMILESCc1nn(C)c(N2CC(C)OCC2C)c1CBr
InChIInChI=1S/C12H20BrN3O/c1-8-7-17-9(2)6-16(8)12-11(5-13)10(3)14-15(12)4/h8-9H,5-7H2,1-4H3
InChIKeySFHNNMCTJTZQPM-UHFFFAOYSA-N
XLogP2.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine?
The IUPAC name of 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine (CID 107080299) is 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine is Cc1nn(C)c(N2CC(C)OCC2C)c1CBr.
What is the InChIKey of 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine?
The InChIKey is SFHNNMCTJTZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8-7-17-9(2)6-16(8)12-11(5-13)10(3)14-15(12)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine?
4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine has a molecular weight of 302.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine is sourced from PubChem (CID 107080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).