3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

C13H19N3S — CID 78809935

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2cccs2)n1
InChIInChI=1S/C13H19N3S/c1-11-9-12(2)16(15-11)7-4-6-14-10-13-5-3-8-17-13/h3,5,8-9,14H,4,6-7,10H2,1-2H3
InChIKeySSEDHENOIGQCBH-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.74
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 78809935) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID78809935
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESCc1cc(C)n(CCCNCc2cccs2)n1
InChIInChI=1S/C13H19N3S/c1-11-9-12(2)16(15-11)7-4-6-14-10-13-5-3-8-17-13/h3,5,8-9,14H,4,6-7,10H2,1-2H3
InChIKeySSEDHENOIGQCBH-UHFFFAOYSA-N
XLogP2.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.74
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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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115582616
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
CID 115673613
3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 115572659
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111514114
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
3-(3,5-dimethylpyrazol-1-yl)-N-(2-phenylethyl)propan-1-amine
CID 115572658
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861396

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 78809935) is 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is Cc1cc(C)n(CCCNCc2cccs2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is SSEDHENOIGQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-11-9-12(2)16(15-11)7-4-6-14-10-13-5-3-8-17-13/h3,5,8-9,14H,4,6-7,10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 78809935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).