1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C12H15Cl2N3S — CID 114082787

IUPAC1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2N3S/c1-7-9(6-17(3)16-7)5-15-8(2)10-4-11(13)18-12(10)14/h4,6,8,15H,5H2,1-3H3
InChIKeyJTJUHXNDSTYLTM-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.95
Rot. Bonds4

About 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 114082787) has the molecular formula C12H15Cl2N3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID114082787
Molecular FormulaC12H15Cl2N3S
Molecular Weight304.25 g/mol
Exact Mass303.04
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H15Cl2N3S/c1-7-9(6-17(3)16-7)5-15-8(2)10-4-11(13)18-12(10)14/h4,6,8,15H,5H2,1-3H3
InChIKeyJTJUHXNDSTYLTM-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 103780244
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 83089241
4-[1-[(1,3-dimethylpyrazol-4-yl)methylamino]ethyl]phenol
CID 112668646
1-(2,5-dichlorothiophen-3-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 114180137
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112668618
1-(2,5-dichlorothiophen-3-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 103777773
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]ethanamine
CID 19625559
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103932506
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-ethylthiophen-2-yl)ethanamine
CID 112668597

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 114082787) is 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1nn(C)cc1CNC(C)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is JTJUHXNDSTYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3S/c1-7-9(6-17(3)16-7)5-15-8(2)10-4-11(13)18-12(10)14/h4,6,8,15H,5H2,1-3H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 304.25 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114082787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).