1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine

C15H22ClN3S — CID 103406335

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
SMILESCCC(CC)n1ccc(CC(N)c2scc(C)c2Cl)n1
InChIInChI=1S/C15H22ClN3S/c1-4-12(5-2)19-7-6-11(18-19)8-13(17)15-14(16)10(3)9-20-15/h6-7,9,12-13H,4-5,8,17H2,1-3H3
InChIKeyQMEGAAVIHZLHRC-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.51
Rot. Bonds6

About 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine

1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine (PubChem CID 103406335) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
PubChem CID103406335
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
SMILESCCC(CC)n1ccc(CC(N)c2scc(C)c2Cl)n1
InChIInChI=1S/C15H22ClN3S/c1-4-12(5-2)19-7-6-11(18-19)8-13(17)15-14(16)10(3)9-20-15/h6-7,9,12-13H,4-5,8,17H2,1-3H3
InChIKeyQMEGAAVIHZLHRC-UHFFFAOYSA-N
XLogP4.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991711
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
1-(3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 64786047
1-(3,5-dichloro-2-pyridinyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 79783320
1-(3-chlorothiophen-2-yl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991694
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanamine
CID 103406536
1-(2-fluoro-5-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991712
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
2-(2-chloro-4-methylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanamine
CID 106867685
1-(3-chlorothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025612
1-(3-chloro-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 103402392
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethylthiophen-2-yl)ethanamine
CID 104989680

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine (CID 103406335) is 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine is CCC(CC)n1ccc(CC(N)c2scc(C)c2Cl)n1.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine?
The InChIKey is QMEGAAVIHZLHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-4-12(5-2)19-7-6-11(18-19)8-13(17)15-14(16)10(3)9-20-15/h6-7,9,12-13H,4-5,8,17H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine?
1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine has a molecular weight of 311.88 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 103406335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).