N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine

C11H15N3S — CID 86808487

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESCc1[nH]ncc1CNCCc1ccsc1
InChIInChI=1S/C11H15N3S/c1-9-11(7-13-14-9)6-12-4-2-10-3-5-15-8-10/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)
InChIKeyNIHTVSNEYGPZAA-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.11
Rot. Bonds5

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine (PubChem CID 86808487) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine
PubChem CID86808487
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine
SMILESCc1[nH]ncc1CNCCc1ccsc1
InChIInChI=1S/C11H15N3S/c1-9-11(7-13-14-9)6-12-4-2-10-3-5-15-8-10/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14)
InChIKeyNIHTVSNEYGPZAA-UHFFFAOYSA-N
XLogP2.11
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine (CID 86808487) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine is Cc1[nH]ncc1CNCCc1ccsc1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
The InChIKey is NIHTVSNEYGPZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-9-11(7-13-14-9)6-12-4-2-10-3-5-15-8-10/h3,5,7-8,12H,2,4,6H2,1H3,(H,13,14).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine has a molecular weight of 221.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 86808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).