2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine

C16H17N3S — CID 6625276

IUPAC2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESc1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C16H17N3S/c1-2-5-13(6-3-1)8-9-17-11-14-12-18-19-16(14)15-7-4-10-20-15/h1-7,10,12,17H,8-9,11H2,(H,18,19)
InChIKeyYECFHPPDYSMZLX-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.47
Rot. Bonds6

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

2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 6625276) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID6625276
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESc1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C16H17N3S/c1-2-5-13(6-3-1)8-9-17-11-14-12-18-19-16(14)15-7-4-10-20-15/h1-7,10,12,17H,8-9,11H2,(H,18,19)
InChIKeyYECFHPPDYSMZLX-UHFFFAOYSA-N
XLogP3.47
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.47
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 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (CID 6625276) is 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is c1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1.
What is the InChIKey of 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is YECFHPPDYSMZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-5-13(6-3-1)8-9-17-11-14-12-18-19-16(14)15-7-4-10-20-15/h1-7,10,12,17H,8-9,11H2,(H,18,19).
What are the key properties of 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 283.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 6625276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).