4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine

C16H22BrN3 — CID 107080054

IUPAC4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCCC(C)N(C)c1c(CBr)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H22BrN3/c1-5-12(2)19(4)16-15(11-17)13(3)18-20(16)14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3
InChIKeyNHQMPAZOIOKWTD-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.31
Rot. Bonds5

About 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine

4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine (PubChem CID 107080054) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
PubChem CID107080054
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCCC(C)N(C)c1c(CBr)c(C)nn1-c1ccccc1
InChIInChI=1S/C16H22BrN3/c1-5-12(2)19(4)16-15(11-17)13(3)18-20(16)14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3
InChIKeyNHQMPAZOIOKWTD-UHFFFAOYSA-N
XLogP4.31
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080390
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
4-(ethylaminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43280900
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
[3-methyl-5-[methyl(3-methylbutan-2-yl)amino]-1-phenylpyrazol-4-yl]methanol
CID 43570330
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
4-(chloromethyl)-3-methyl-1-phenyl-N-propan-2-yl-N-propylpyrazol-5-amine
CID 43269808
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 43281591
4-(bromomethyl)-N,1,3-trimethyl-N-propan-2-ylpyrazol-5-amine
CID 107079390
4-(2-aminoethyl)-N-ethyl-3-methyl-1-phenyl-N-propylpyrazol-5-amine
CID 63783051
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107083396

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine?
The IUPAC name of 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine (CID 107080054) is 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine is CCC(C)N(C)c1c(CBr)c(C)nn1-c1ccccc1.
What is the InChIKey of 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine?
The InChIKey is NHQMPAZOIOKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-5-12(2)19(4)16-15(11-17)13(3)18-20(16)14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine?
4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine has a molecular weight of 336.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 107080054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).