1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine

C13H23Cl2N3 — CID 106354133

IUPAC1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine
SMILESCc1nn(C)c(Cl)c1CNC(CCCl)C(C)(C)C
InChIInChI=1S/C13H23Cl2N3/c1-9-10(12(15)18(5)17-9)8-16-11(6-7-14)13(2,3)4/h11,16H,6-8H2,1-5H3
InChIKeyYBANDZLTOGMZHO-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.52
Rot. Bonds5

About 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine

1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine (PubChem CID 106354133) has the molecular formula C13H23Cl2N3 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine
PubChem CID106354133
Molecular FormulaC13H23Cl2N3
Molecular Weight292.25 g/mol
Exact Mass291.13
IUPAC Name1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine
SMILESCc1nn(C)c(Cl)c1CNC(CCCl)C(C)(C)C
InChIInChI=1S/C13H23Cl2N3/c1-9-10(12(15)18(5)17-9)8-16-11(6-7-14)13(2,3)4/h11,16H,6-8H2,1-5H3
InChIKeyYBANDZLTOGMZHO-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629590
tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 75447083
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 115907864
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631474
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-cyclobutylethanamine
CID 115908707
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 115590392
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid
CID 65289338
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 115621471
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 115906881
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethyl-3-methoxy-N-methylpentan-2-amine
CID 116760899

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine (CID 106354133) is 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine is Cc1nn(C)c(Cl)c1CNC(CCCl)C(C)(C)C.
What is the InChIKey of 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine?
The InChIKey is YBANDZLTOGMZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2N3/c1-9-10(12(15)18(5)17-9)8-16-11(6-7-14)13(2,3)4/h11,16H,6-8H2,1-5H3.
What are the key properties of 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine?
1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine has a molecular weight of 292.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 106354133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).