1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine

C11H18ClN3 — CID 116660558

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(C)nn(C)c1Cl)NC
InChIInChI=1S/C11H18ClN3/c1-5-6-9(13-3)7-10-8(2)14-15(4)11(10)12/h5,9,13H,1,6-7H2,2-4H3
InChIKeyHKHPSKBAPNYLTF-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.09
Rot. Bonds5

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine (PubChem CID 116660558) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
PubChem CID116660558
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(C)nn(C)c1Cl)NC
InChIInChI=1S/C11H18ClN3/c1-5-6-9(13-3)7-10-8(2)14-15(4)11(10)12/h5,9,13H,1,6-7H2,2-4H3
InChIKeyHKHPSKBAPNYLTF-UHFFFAOYSA-N
XLogP2.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 113470313
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-cycloheptyl-N-methylpropan-2-amine
CID 105034892
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(2-methoxyethoxy)-N-methylpropan-2-amine
CID 114032974
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethyl-N-methylpentan-2-amine
CID 105035069
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105180377
N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pent-4-en-2-amine
CID 116660545
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)-3-cycloheptylpropan-2-yl]hydrazine
CID 105333976
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 113470284
1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-ylhydrazine
CID 105245830

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine (CID 116660558) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine is C=CCC(Cc1c(C)nn(C)c1Cl)NC.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine?
The InChIKey is HKHPSKBAPNYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-5-6-9(13-3)7-10-8(2)14-15(4)11(10)12/h5,9,13H,1,6-7H2,2-4H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine is sourced from PubChem (CID 116660558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).