N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine

C12H23N3OS — CID 115604266

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1c(CNCCC(C)SC)c(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-9(17-5)6-7-13-8-11-10(2)14-15(3)12(11)16-4/h9,13H,6-8H2,1-5H3
InChIKeyXUHYZIZEJOTAMN-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.97
Rot. Bonds7

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604266) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604266
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1c(CNCCC(C)SC)c(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-9(17-5)6-7-13-8-11-10(2)14-15(3)12(11)16-4/h9,13H,6-8H2,1-5H3
InChIKeyXUHYZIZEJOTAMN-UHFFFAOYSA-N
XLogP1.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 132970502
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 115600691
1-(5-methoxy-1,3-dimethylpyrazol-4-yl)-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 113253092
1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 111118536
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 113463419
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115600667
N-butan-2-yl-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propanamide
CID 115600781
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propane-1,3-diol
CID 115655444
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702817
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-6-methylheptan-2-amine
CID 115608261
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614969

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine (CID 115604266) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine is COc1c(CNCCC(C)SC)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is XUHYZIZEJOTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-9(17-5)6-7-13-8-11-10(2)14-15(3)12(11)16-4/h9,13H,6-8H2,1-5H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).