1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine

C12H22ClN3S — CID 114653588

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3S/c1-4-7-17-9-11(14-5-2)12-10(13)8-15-16(12)6-3/h8,11,14H,4-7,9H2,1-3H3
InChIKeyFEIPEUWKDRZWRF-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.35
Rot. Bonds8

About 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine

1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine (PubChem CID 114653588) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
PubChem CID114653588
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3S/c1-4-7-17-9-11(14-5-2)12-10(13)8-15-16(12)6-3/h8,11,14H,4-7,9H2,1-3H3
InChIKeyFEIPEUWKDRZWRF-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.35
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

N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653517
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]-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 114653915
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-propylsulfanylethanamine
CID 114653578
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-(4-methylphenyl)propan-1-amine
CID 105183226
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114658220
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-thiophen-3-ylethanamine
CID 105183136
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105183138
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,4-difluorophenyl)-N-ethylethanamine
CID 114652982
N-[1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethylsulfanylethyl]propan-1-amine
CID 114653523
N-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-propylsulfanylethanamine
CID 114653589

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine (CID 114653588) is 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine is CCCSCC(NCC)c1c(Cl)cnn1CC.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine?
The InChIKey is FEIPEUWKDRZWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-4-7-17-9-11(14-5-2)12-10(13)8-15-16(12)6-3/h8,11,14H,4-7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine has a molecular weight of 275.85 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine is sourced from PubChem (CID 114653588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).