N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine

C12H17N3S — CID 56828811

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCc1cnn(CCNCCc2cccs2)c1
InChIInChI=1S/C12H17N3S/c1-11-9-14-15(10-11)7-6-13-5-4-12-3-2-8-16-12/h2-3,8-10,13H,4-7H2,1H3
InChIKeyDDYJXBVAPKGWPP-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.09
Rot. Bonds6

About N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine

N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine (PubChem CID 56828811) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine
PubChem CID56828811
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCc1cnn(CCNCCc2cccs2)c1
InChIInChI=1S/C12H17N3S/c1-11-9-14-15(10-11)7-6-13-5-4-12-3-2-8-16-12/h2-3,8-10,13H,4-7H2,1H3
InChIKeyDDYJXBVAPKGWPP-UHFFFAOYSA-N
XLogP2.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.09
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-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine (CID 56828811) is N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine is Cc1cnn(CCNCCc2cccs2)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The InChIKey is DDYJXBVAPKGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-11-9-14-15(10-11)7-6-13-5-4-12-3-2-8-16-12/h2-3,8-10,13H,4-7H2,1H3.
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine?
N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 56828811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).