N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine

C13H23N3S — CID 55092652

IUPACN-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
SMILESCc1cc(SCCNCC2CCCC2)n(C)n1
InChIInChI=1S/C13H23N3S/c1-11-9-13(16(2)15-11)17-8-7-14-10-12-5-3-4-6-12/h9,12,14H,3-8,10H2,1-2H3
InChIKeyHLGWLAYQFQPTGS-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.60
Rot. Bonds6

About N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine

N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine (PubChem CID 55092652) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
PubChem CID55092652
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
SMILESCc1cc(SCCNCC2CCCC2)n(C)n1
InChIInChI=1S/C13H23N3S/c1-11-9-13(16(2)15-11)17-8-7-14-10-12-5-3-4-6-12/h9,12,14H,3-8,10H2,1-2H3
InChIKeyHLGWLAYQFQPTGS-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The IUPAC name of N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine (CID 55092652) is N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine.
What is the SMILES notation for N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The canonical SMILES for N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine is Cc1cc(SCCNCC2CCCC2)n(C)n1.
What is the InChIKey of N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The InChIKey is HLGWLAYQFQPTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11-9-13(16(2)15-11)17-8-7-14-10-12-5-3-4-6-12/h9,12,14H,3-8,10H2,1-2H3.
What are the key properties of N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine has a molecular weight of 253.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine is sourced from PubChem (CID 55092652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).