N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine

C13H23N3S — CID 113262260

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NC(C)c1cn(C)nc1C
InChIInChI=1S/C13H23N3S/c1-9(11-8-16(3)15-10(11)2)14-12-6-5-7-13(12)17-4/h8-9,12-14H,5-7H2,1-4H3
InChIKeyOMORMTSPPHEONV-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.66
Rot. Bonds4

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine (PubChem CID 113262260) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine
PubChem CID113262260
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NC(C)c1cn(C)nc1C
InChIInChI=1S/C13H23N3S/c1-9(11-8-16(3)15-10(11)2)14-12-6-5-7-13(12)17-4/h8-9,12-14H,5-7H2,1-4H3
InChIKeyOMORMTSPPHEONV-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine (CID 113262260) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine is CSC1CCCC1NC(C)c1cn(C)nc1C.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine?
The InChIKey is OMORMTSPPHEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-9(11-8-16(3)15-10(11)2)14-12-6-5-7-13(12)17-4/h8-9,12-14H,5-7H2,1-4H3.
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 113262260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).