1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine

C15H28ClN3O — CID 105054478

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1c(Cl)cnn1CCOC
InChIInChI=1S/C15H28ClN3O/c1-4-6-7-8-9-14(17-5-2)15-13(16)12-18-19(15)10-11-20-3/h12,14,17H,4-11H2,1-3H3
InChIKeyKUTUJCQRHKJAJT-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.80
Rot. Bonds11

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine (PubChem CID 105054478) has the molecular formula C15H28ClN3O and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine
PubChem CID105054478
Molecular FormulaC15H28ClN3O
Molecular Weight301.86 g/mol
Exact Mass301.19
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1c(Cl)cnn1CCOC
InChIInChI=1S/C15H28ClN3O/c1-4-6-7-8-9-14(17-5-2)15-13(16)12-18-19(15)10-11-20-3/h12,14,17H,4-11H2,1-3H3
InChIKeyKUTUJCQRHKJAJT-UHFFFAOYSA-N
XLogP3.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylnonan-1-amine
CID 105054424
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethylnonan-1-amine
CID 105040884
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyloctan-1-amine
CID 105040888
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-amine
CID 105054591
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylhexan-1-amine
CID 105054530
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-N-propylbutan-1-amine
CID 114653419
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-N-ethylpropan-1-amine
CID 114652893
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 114653915
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202075
N-ethyl-1-(4-methoxy-1-propylpyrazol-5-yl)octan-1-amine
CID 105048951
1-(4-chloro-1-propylpyrazol-5-yl)hexylhydrazine
CID 105337103

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine (CID 105054478) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine is CCCCCCC(NCC)c1c(Cl)cnn1CCOC.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine?
The InChIKey is KUTUJCQRHKJAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClN3O/c1-4-6-7-8-9-14(17-5-2)15-13(16)12-18-19(15)10-11-20-3/h12,14,17H,4-11H2,1-3H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine has a molecular weight of 301.86 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine is sourced from PubChem (CID 105054478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).