N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine

C12H17N3S — CID 79579433

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCc1c(CNC(C)c2ccsc2)cnn1C
InChIInChI=1S/C12H17N3S/c1-9(11-4-5-16-8-11)13-6-12-7-14-15(3)10(12)2/h4-5,7-9,13H,6H2,1-3H3
InChIKeyQCIJSBPFYSHPAO-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.64
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 79579433) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
PubChem CID79579433
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCc1c(CNC(C)c2ccsc2)cnn1C
InChIInChI=1S/C12H17N3S/c1-9(11-4-5-16-8-11)13-6-12-7-14-15(3)10(12)2/h4-5,7-9,13H,6H2,1-3H3
InChIKeyQCIJSBPFYSHPAO-UHFFFAOYSA-N
XLogP2.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 97244104
(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398244
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-thiophen-3-ylethanamine
CID 62090519
(1R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 97108445
(1S)-1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81372486
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626535
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 103851647
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 79570845
1-[(1,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 155693973
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 79579138
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
(2R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butan-2-amine
CID 93459109

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine (CID 79579433) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine is Cc1c(CNC(C)c2ccsc2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is QCIJSBPFYSHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(11-4-5-16-8-11)13-6-12-7-14-15(3)10(12)2/h4-5,7-9,13H,6H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 79579433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).