5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine

C13H22ClN3 — CID 79592019

IUPAC5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
SMILESCCc1nn(CC)c(CC(C)=CCCN)c1Cl
InChIInChI=1S/C13H22ClN3/c1-4-11-13(14)12(17(5-2)16-11)9-10(3)7-6-8-15/h7H,4-6,8-9,15H2,1-3H3
InChIKeyRKBBZEQTNCPIEJ-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.96
Rot. Bonds6

About 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine

5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine (PubChem CID 79592019) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine.

Molecular Properties

Compound Name5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
PubChem CID79592019
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
SMILESCCc1nn(CC)c(CC(C)=CCCN)c1Cl
InChIInChI=1S/C13H22ClN3/c1-4-11-13(14)12(17(5-2)16-11)9-10(3)7-6-8-15/h7H,4-6,8-9,15H2,1-3H3
InChIKeyRKBBZEQTNCPIEJ-UHFFFAOYSA-N
XLogP2.96
TPSA43.84 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 ≤ 52.96
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-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79593134
4-chloro-5-(5-chloro-2-methylpent-2-enyl)-1-ethyl-3-methylpyrazole
CID 79602947
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
CID 103455647
8-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)octan-2-one
CID 116551505
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
CID 103458953
7-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574846
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562558
N-[5-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
CID 79606791
N-[5-(4-bromo-1,3-diethylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
CID 79607034

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine?
The IUPAC name of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine (CID 79592019) is 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine.
What is the SMILES notation for 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine?
The canonical SMILES for 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine is CCc1nn(CC)c(CC(C)=CCCN)c1Cl.
What is the InChIKey of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine?
The InChIKey is RKBBZEQTNCPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-11-13(14)12(17(5-2)16-11)9-10(3)7-6-8-15/h7H,4-6,8-9,15H2,1-3H3.
What are the key properties of 5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine?
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine has a molecular weight of 255.79 g/mol, XLogP of 2.96, 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-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine is sourced from PubChem (CID 79592019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).