4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine

C15H19BrClN3 — CID 107083062

IUPAC4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
SMILESCc1nn(C)c(N(C)C(C)c2ccc(Cl)cc2)c1CBr
InChIInChI=1S/C15H19BrClN3/c1-10-14(9-16)15(20(4)18-10)19(3)11(2)12-5-7-13(17)8-6-12/h5-8,11H,9H2,1-4H3
InChIKeyDNNJWCBBYKQEGG-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.47
Rot. Bonds4

About 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine

4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine (PubChem CID 107083062) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
PubChem CID107083062
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC Name4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine
SMILESCc1nn(C)c(N(C)C(C)c2ccc(Cl)cc2)c1CBr
InChIInChI=1S/C15H19BrClN3/c1-10-14(9-16)15(20(4)18-10)19(3)11(2)12-5-7-13(17)8-6-12/h5-8,11H,9H2,1-4H3
InChIKeyDNNJWCBBYKQEGG-UHFFFAOYSA-N
XLogP4.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.47
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)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine?
The IUPAC name of 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine (CID 107083062) is 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine.
What is the SMILES notation for 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine?
The canonical SMILES for 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine is Cc1nn(C)c(N(C)C(C)c2ccc(Cl)cc2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine?
The InChIKey is DNNJWCBBYKQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-10-14(9-16)15(20(4)18-10)19(3)11(2)12-5-7-13(17)8-6-12/h5-8,11H,9H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine?
4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine has a molecular weight of 356.70 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,1,3-trimethylpyrazol-5-amine is sourced from PubChem (CID 107083062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).