1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine

C15H22ClN3S — CID 64800287

IUPAC1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(CC)n1ccc(CNC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C15H22ClN3S/c1-4-13(5-2)19-9-8-12(18-19)10-17-11(3)14-6-7-15(16)20-14/h6-9,11,13,17H,4-5,10H2,1-3H3
InChIKeyVZLVTCOQVSHICP-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.81
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine (PubChem CID 64800287) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
PubChem CID64800287
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(CC)n1ccc(CNC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C15H22ClN3S/c1-4-13(5-2)19-9-8-12(18-19)10-17-11(3)14-6-7-15(16)20-14/h6-9,11,13,17H,4-5,10H2,1-3H3
InChIKeyVZLVTCOQVSHICP-UHFFFAOYSA-N
XLogP4.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-[(1-phenylpyrazol-3-yl)methyl]ethanamine
CID 62886376
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79001167
(1R)-1-(3-chlorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81362448
(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 64800874
(1S)-1-cyclohexyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81384939
N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 112582004
N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 104989613
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
1-(5-chlorothiophen-2-yl)-N-(quinolin-2-ylmethyl)ethanamine
CID 61469363
1-(5-chlorothiophen-2-yl)-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 62125652

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine (CID 64800287) is 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine is CCC(CC)n1ccc(CNC(C)c2ccc(Cl)s2)n1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is VZLVTCOQVSHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-4-13(5-2)19-9-8-12(18-19)10-17-11(3)14-6-7-15(16)20-14/h6-9,11,13,17H,4-5,10H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 311.88 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 64800287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).