N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine

C12H17N3S — CID 63991312

IUPACN-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2sccc2C)n[nH]1
InChIInChI=1S/C12H17N3S/c1-3-5-13-8-10-7-11(15-14-10)12-9(2)4-6-16-12/h4,6-7,13H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyZVNLJBDTUBAATP-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.95
Rot. Bonds5

About N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine

N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 63991312) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine
PubChem CID63991312
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2sccc2C)n[nH]1
InChIInChI=1S/C12H17N3S/c1-3-5-13-8-10-7-11(15-14-10)12-9(2)4-6-16-12/h4,6-7,13H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyZVNLJBDTUBAATP-UHFFFAOYSA-N
XLogP2.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.95
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

N-methyl-1-[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methanamine
CID 63990913
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 82972817
N-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 62113001
N-ethyl-6-(3-methylthiophen-2-yl)pyridin-2-amine
CID 79991020
N-ethyl-2-(3-methylthiophen-2-yl)pyridin-4-amine
CID 102824886
N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62542694
N-[2-[5-(3-methylthiophen-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182964
6-bromo-2-(3-methylthiophen-2-yl)-N-propylquinazolin-4-amine
CID 64981429
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
N-ethyl-6-(3-methylthiophen-2-yl)pyrazin-2-amine
CID 79991659
1-(1-ethylpyrazol-3-yl)-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]methanamine
CID 19627680

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine (CID 63991312) is N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine is CCCNCc1cc(-c2sccc2C)n[nH]1.
What is the InChIKey of N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The InChIKey is ZVNLJBDTUBAATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-5-13-8-10-7-11(15-14-10)12-9(2)4-6-16-12/h4,6-7,13H,3,5,8H2,1-2H3,(H,14,15).
What are the key properties of N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 235.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63991312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).