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

C13H22ClN3 — CID 79598465

IUPAC5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine
SMILESCCNCCC=C(C)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H22ClN3/c1-5-15-8-6-7-10(2)9-12-13(14)11(3)16-17(12)4/h7,15H,5-6,8-9H2,1-4H3
InChIKeyQBTNOKNCMRRQMI-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.87
Rot. Bonds6

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

5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine (PubChem CID 79598465) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine.

Molecular Properties

Compound Name5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine
PubChem CID79598465
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine
SMILESCCNCCC=C(C)Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H22ClN3/c1-5-15-8-6-7-10(2)9-12-13(14)11(3)16-17(12)4/h7,15H,5-6,8-9H2,1-4H3
InChIKeyQBTNOKNCMRRQMI-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79598464
5-(2,5-dimethylpyrazol-3-yl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79599098
4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole
CID 79602947
N-[5-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
CID 79606791
5-(2,5-dichlorophenyl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79598459
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
CID 116592816
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015475
3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
CID 116560270
5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine
CID 79590293
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
CID 139660156
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2,5-dimethylphenyl)propan-2-one
CID 114979203

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine?
The IUPAC name of 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine (CID 79598465) is 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine.
What is the SMILES notation for 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine?
The canonical SMILES for 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine is CCNCCC=C(C)Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine?
The InChIKey is QBTNOKNCMRRQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-5-15-8-6-7-10(2)9-12-13(14)11(3)16-17(12)4/h7,15H,5-6,8-9H2,1-4H3.
What are the key properties of 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine?
5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine has a molecular weight of 255.79 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-methylpent-3-en-1-amine is sourced from PubChem (CID 79598465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).