4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine

C12H22BrN3O — CID 107084904

IUPAC4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine
SMILESCOCCN(c1c(CBr)c(C)nn1C)C(C)C
InChIInChI=1S/C12H22BrN3O/c1-9(2)16(6-7-17-5)12-11(8-13)10(3)14-15(12)4/h9H,6-8H2,1-5H3
InChIKeyQMIFUCZCUDSOBW-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.48
Rot. Bonds6

About 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine

4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine (PubChem CID 107084904) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine
PubChem CID107084904
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine
SMILESCOCCN(c1c(CBr)c(C)nn1C)C(C)C
InChIInChI=1S/C12H22BrN3O/c1-9(2)16(6-7-17-5)12-11(8-13)10(3)14-15(12)4/h9H,6-8H2,1-5H3
InChIKeyQMIFUCZCUDSOBW-UHFFFAOYSA-N
XLogP2.48
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine
CID 82965033
5-N-(2-methoxyethyl)-1,3-dimethyl-5-N-propan-2-ylpyrazole-4,5-diamine
CID 82948167
4-(bromomethyl)-N,1,3-trimethyl-N-propan-2-ylpyrazol-5-amine
CID 107079390
5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 82951085
N-butan-2-yl-N-(2-methoxyethyl)-1,3-dimethyl-4-(methylaminomethyl)pyrazol-5-amine
CID 54999803
4-(bromomethyl)-1,3-dimethyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 107081607
4-(bromomethyl)-N-butan-2-yl-N,1,3-trimethylpyrazol-5-amine
CID 107080060
4-(2-aminopropyl)-1,3-dimethyl-N-propan-2-yl-N-propylpyrazol-5-amine
CID 63785131
N-(2-methoxyethyl)-N,1,3-trimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-amine
CID 63060790
4-(2-aminoethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-1,3-dimethylpyrazol-5-amine
CID 63785849
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756888
2-[[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]-propan-2-ylamino]ethanol
CID 63069953

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine?
The IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine (CID 107084904) is 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine is COCCN(c1c(CBr)c(C)nn1C)C(C)C.
What is the InChIKey of 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine?
The InChIKey is QMIFUCZCUDSOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-9(2)16(6-7-17-5)12-11(8-13)10(3)14-15(12)4/h9H,6-8H2,1-5H3.
What are the key properties of 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine?
4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine has a molecular weight of 304.23 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-methoxyethyl)-1,3-dimethyl-N-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 107084904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).