N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine

C14H21N3S — CID 81497600

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCC(C)(C)c1ccc(CNCCn2cccn2)s1
InChIInChI=1S/C14H21N3S/c1-14(2,3)13-6-5-12(18-13)11-15-8-10-17-9-4-7-16-17/h4-7,9,15H,8,10-11H2,1-3H3
InChIKeyFWRVOZMEHYDRNV-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.03
Rot. Bonds5

About N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine

N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 81497600) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID81497600
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESCC(C)(C)c1ccc(CNCCn2cccn2)s1
InChIInChI=1S/C14H21N3S/c1-14(2,3)13-6-5-12(18-13)11-15-8-10-17-9-4-7-16-17/h4-7,9,15H,8,10-11H2,1-3H3
InChIKeyFWRVOZMEHYDRNV-UHFFFAOYSA-N
XLogP3.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.03
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-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine (CID 81497600) is N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine is CC(C)(C)c1ccc(CNCCn2cccn2)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is FWRVOZMEHYDRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-14(2,3)13-6-5-12(18-13)11-15-8-10-17-9-4-7-16-17/h4-7,9,15H,8,10-11H2,1-3H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine?
N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 263.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 81497600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).