N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine

C13H23N3S — CID 80627528

IUPACN-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(C)c1)C1CCCS1
InChIInChI=1S/C13H23N3S/c1-3-6-14-12(13-5-4-7-17-13)8-11-9-15-16(2)10-11/h9-10,12-14H,3-8H2,1-2H3
InChIKeyPSUHDHFUAPARKF-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.23
Rot. Bonds6

About N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine

N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine (PubChem CID 80627528) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
PubChem CID80627528
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(C)c1)C1CCCS1
InChIInChI=1S/C13H23N3S/c1-3-6-14-12(13-5-4-7-17-13)8-11-9-15-16(2)10-11/h9-10,12-14H,3-8H2,1-2H3
InChIKeyPSUHDHFUAPARKF-UHFFFAOYSA-N
XLogP2.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyclohexyl-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126447
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627216
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626607
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627877
N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79962360
N-[1-(thian-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80626191
N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626635
N-[2-(2,6-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627212
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
N-[1-(thian-2-yl)-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 80626828
3-methyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62127298
N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626648

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine (CID 80627528) is N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cnn(C)c1)C1CCCS1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is PSUHDHFUAPARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-3-6-14-12(13-5-4-7-17-13)8-11-9-15-16(2)10-11/h9-10,12-14H,3-8H2,1-2H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80627528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).