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

C15H28ClN3O — CID 114665311

IUPAC2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1CCC(Cl)C(C)(C)C
InChIInChI=1S/C15H28ClN3O/c1-15(2,3)14(16)8-7-12-13(20-6)11-17-19(12)10-9-18(4)5/h11,14H,7-10H2,1-6H3
InChIKeyKHTLMJNXEWYRKB-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.04
Rot. Bonds7

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

2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114665311) has the molecular formula C15H28ClN3O and a molecular weight of 301.86 g/mol. Its IUPAC name is 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114665311
Molecular FormulaC15H28ClN3O
Molecular Weight301.86 g/mol
Exact Mass301.19
IUPAC Name2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1CCC(Cl)C(C)(C)C
InChIInChI=1S/C15H28ClN3O/c1-15(2,3)14(16)8-7-12-13(20-6)11-17-19(12)10-9-18(4)5/h11,14H,7-10H2,1-6H3
InChIKeyKHTLMJNXEWYRKB-UHFFFAOYSA-N
XLogP3.04
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.04
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

2-[5-(3-chloro-3-cyclopropylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665294
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4,4-dimethylpentan-3-one
CID 114663591
2-[5-(3-chloro-2-methylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665514
1-(4-methoxy-1-propylpyrazol-5-yl)-4,4-dimethylpentan-3-ol
CID 114665013
3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-(2-methoxyethyl)propan-1-amine
CID 114664032
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-methoxy-3-methylbutan-1-ol
CID 103027699
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]ethanamine
CID 114646809
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
CID 115803152
3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 114664539
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-(4-methoxy-1-propylpyrazol-5-yl)-4-methylpentan-3-amine
CID 114663877

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (CID 114665311) is 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is COc1cnn(CCN(C)C)c1CCC(Cl)C(C)(C)C.
What is the InChIKey of 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is KHTLMJNXEWYRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3O/c1-15(2,3)14(16)8-7-12-13(20-6)11-17-19(12)10-9-18(4)5/h11,14H,7-10H2,1-6H3.
What are the key properties of 2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-(3-chloro-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 301.86 g/mol, XLogP of 3.04, 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-4,4-dimethylpentyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114665311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).