2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine

C15H26ClN3 — CID 102640914

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C15H26ClN3/c1-6-9-17-11-15(5,7-2)10-13-14(16)12(4)18-19(13)8-3/h7,17H,2,6,8-11H2,1,3-5H3
InChIKeyGIBMMBCMHRBLQA-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.60
Rot. Bonds8

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 102640914) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
PubChem CID102640914
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C15H26ClN3/c1-6-9-17-11-15(5,7-2)10-13-14(16)12(4)18-19(13)8-3/h7,17H,2,6,8-11H2,1,3-5H3
InChIKeyGIBMMBCMHRBLQA-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.60
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-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292
N-tert-butyl-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-amine
CID 102641349
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83149836
5-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641943
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143
4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
CID 102642271
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66001097

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine (CID 102640914) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine is C=CC(C)(CNCCC)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is GIBMMBCMHRBLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-6-9-17-11-15(5,7-2)10-13-14(16)12(4)18-19(13)8-3/h7,17H,2,6,8-11H2,1,3-5H3.
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 283.85 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).