2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine

C12H22ClN3O — CID 114665514

IUPAC2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1CC(C)CCl
InChIInChI=1S/C12H22ClN3O/c1-10(8-13)7-11-12(17-4)9-14-16(11)6-5-15(2)3/h9-10H,5-8H2,1-4H3
InChIKeyRZPFUFHWYSBKCP-UHFFFAOYSA-N
MW259.78 g/mol
LogP1.87
Rot. Bonds7

About 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine

2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665514) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665514
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1CC(C)CCl
InChIInChI=1S/C12H22ClN3O/c1-10(8-13)7-11-12(17-4)9-14-16(11)6-5-15(2)3/h9-10H,5-8H2,1-4H3
InChIKeyRZPFUFHWYSBKCP-UHFFFAOYSA-N
XLogP1.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 51.87
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

3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 114664539
5-(3-chloro-2-methylpropyl)-4-methoxy-1-methylpyrazole
CID 114665520
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]ethanamine
CID 114646809
2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665311
2-[5-(3-chloro-3-cyclopropylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665294
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-propan-2-yloxyethanol
CID 105127519
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxy-3-methylbutan-1-one
CID 114642562
1-[2-(dimethylamino)ethyl]-4-methoxypyrazole-5-carbaldehyde
CID 114640202
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4,4-dimethylpentan-3-one
CID 114663591
2-amino-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]propan-1-one
CID 114668269
4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]pentan-2-one
CID 114663647
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N,3-dimethylpentan-1-amine
CID 105039863

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (CID 114665514) is 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is COc1cnn(CCN(C)C)c1CC(C)CCl.
What is the InChIKey of 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is RZPFUFHWYSBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-10(8-13)7-11-12(17-4)9-14-16(11)6-5-15(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 259.78 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).