1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine

C12H22ClN3OS — CID 114653578

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H22ClN3OS/c1-4-7-18-9-11(14-2)12-10(13)8-15-16(12)5-6-17-3/h8,11,14H,4-7,9H2,1-3H3
InChIKeyZOGIYMXCZWEBCN-UHFFFAOYSA-N
MW291.85 g/mol
LogP2.59
Rot. Bonds9

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine (PubChem CID 114653578) has the molecular formula C12H22ClN3OS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine
PubChem CID114653578
Molecular FormulaC12H22ClN3OS
Molecular Weight291.85 g/mol
Exact Mass291.12
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H22ClN3OS/c1-4-7-18-9-11(14-2)12-10(13)8-15-16(12)5-6-17-3/h8,11,14H,4-7,9H2,1-3H3
InChIKeyZOGIYMXCZWEBCN-UHFFFAOYSA-N
XLogP2.59
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
CID 114653588
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine
CID 105054478
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
CID 105054531
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methoxybutan-1-amine
CID 114661699
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfanylethanamine
CID 114649769
1-(4-chloro-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660818
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxy-N,3,3-trimethylbutan-1-amine
CID 114661470
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3,3,3-trifluoropropyl]hydrazine
CID 105205931
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpentyl]hydrazine
CID 105342381

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine (CID 114653578) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)c1c(Cl)cnn1CCOC.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine?
The InChIKey is ZOGIYMXCZWEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3OS/c1-4-7-18-9-11(14-2)12-10(13)8-15-16(12)5-6-17-3/h8,11,14H,4-7,9H2,1-3H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine has a molecular weight of 291.85 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 114653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).