4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine

C13H24ClN3 — CID 113470792

IUPAC4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H24ClN3/c1-5-7-15-8-6-10(2)9-12-11(3)16-17(4)13(12)14/h10,15H,5-9H2,1-4H3
InChIKeyMLJFADQJTMDIQE-UHFFFAOYSA-N
MW257.81 g/mol
LogP2.95
Rot. Bonds7

About 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine

4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 113470792) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID113470792
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H24ClN3/c1-5-7-15-8-6-10(2)9-12-11(3)16-17(4)13(12)14/h10,15H,5-9H2,1-4H3
InChIKeyMLJFADQJTMDIQE-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylhexan-2-amine
CID 105035167
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113470414
1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-ylhydrazine
CID 105245830
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methoxy-N-propylpentan-2-amine
CID 116716017
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2-methoxyethoxy)-N-propylbutan-2-amine
CID 102928661
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethyl-N-methylpentan-2-amine
CID 105035069
N-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105180346
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-amine
CID 105035109
3-methyl-4-(1-methylpyrazol-3-yl)-N-propylbutan-1-amine
CID 82882611
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 115907864
N-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-4-pyridinyl)ethyl]propan-1-amine
CID 105180389
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 113470284

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine (CID 113470792) is 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine is CCCNCCC(C)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is MLJFADQJTMDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3/c1-5-7-15-8-6-10(2)9-12-11(3)16-17(4)13(12)14/h10,15H,5-9H2,1-4H3.
What are the key properties of 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine?
4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 257.81 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 113470792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).