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

C17H19N3S — CID 62314088

IUPAC2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1cccc(CCNCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C17H19N3S/c1-13-4-2-5-14(10-13)7-8-18-11-15-12-19-20-17(15)16-6-3-9-21-16/h2-6,9-10,12,18H,7-8,11H2,1H3,(H,19,20)
InChIKeyUTOPTUCQIXQPJW-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.78
Rot. Bonds6

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

2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 62314088) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID62314088
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1cccc(CCNCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C17H19N3S/c1-13-4-2-5-14(10-13)7-8-18-11-15-12-19-20-17(15)16-6-3-9-21-16/h2-6,9-10,12,18H,7-8,11H2,1H3,(H,19,20)
InChIKeyUTOPTUCQIXQPJW-UHFFFAOYSA-N
XLogP3.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.78
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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Related Compounds

2-(3-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 55062757
3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233141
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 47185945
3-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115733069
(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
CID 115628993
3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 54905369
1-(4-methyl-3-pyridinyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 114954740
N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 49462341
1-(4-chlorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233196
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43233175
N-(6-methyl-2-pyridinyl)-3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 86854952

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (CID 62314088) is 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1cccc(CCNCc2cn[nH]c2-c2cccs2)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is UTOPTUCQIXQPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-13-4-2-5-14(10-13)7-8-18-11-15-12-19-20-17(15)16-6-3-9-21-16/h2-6,9-10,12,18H,7-8,11H2,1H3,(H,19,20).
What are the key properties of 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 297.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 62314088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).