N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine

C12H21N3S — CID 80627643

IUPACN-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1C)C1CCCS1
InChIInChI=1S/C12H21N3S/c1-3-7-13-12(11-5-4-9-16-11)10-6-8-14-15(10)2/h6,8,11-13H,3-5,7,9H2,1-2H3
InChIKeyIVGLBUAKZGGNDL-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.36
Rot. Bonds5

About N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine

N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 80627643) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
PubChem CID80627643
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1C)C1CCCS1
InChIInChI=1S/C12H21N3S/c1-3-7-13-12(11-5-4-9-16-11)10-6-8-14-15(10)2/h6,8,11-13H,3-5,7,9H2,1-2H3
InChIKeyIVGLBUAKZGGNDL-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[(4-ethylcyclohexyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65395621
[(2-propylpyrazol-3-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255341
N-[(3-methylcyclohexyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 63963526
3-(2-methylpyrazol-3-yl)-N-propyl-1-(thian-2-yl)propan-1-amine
CID 103011691
N-[(3-ethylcyclopentyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65412612
N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
CID 107330812
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65351567
N-[(2-methylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105170255
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[(3-methyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688768

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine (CID 80627643) is N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine is CCCNC(c1ccnn1C)C1CCCS1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is IVGLBUAKZGGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-7-13-12(11-5-4-9-16-11)10-6-8-14-15(10)2/h6,8,11-13H,3-5,7,9H2,1-2H3.
What are the key properties of N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine?
N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80627643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).