1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine

C17H32ClN3 — CID 105001333

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Cl)c(CC)nn1CC)NCC
InChIInChI=1S/C17H32ClN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3
InChIKeyHRLRRLYRHJOXQP-UHFFFAOYSA-N
MW313.92 g/mol
LogP4.61
Rot. Bonds11

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine (PubChem CID 105001333) has the molecular formula C17H32ClN3 and a molecular weight of 313.92 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
PubChem CID105001333
Molecular FormulaC17H32ClN3
Molecular Weight313.92 g/mol
Exact Mass313.23
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
SMILESCCCCCCC(Cc1c(Cl)c(CC)nn1CC)NCC
InChIInChI=1S/C17H32ClN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3
InChIKeyHRLRRLYRHJOXQP-UHFFFAOYSA-N
XLogP4.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 54.61
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-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092735
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyloctan-2-amine
CID 105002309
4-(4-chloro-1,3-diethylpyrazol-5-yl)-N,N-diethyl-3-hydrazinylbutan-1-amine
CID 105244212
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105162231
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105000232
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105318256
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546906

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine (CID 105001333) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine is CCCCCCC(Cc1c(Cl)c(CC)nn1CC)NCC.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
The InChIKey is HRLRRLYRHJOXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32ClN3/c1-5-9-10-11-12-14(19-7-3)13-16-17(18)15(6-2)20-21(16)8-4/h14,19H,5-13H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine has a molecular weight of 313.92 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine is sourced from PubChem (CID 105001333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).