N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine

C13H21N5OS — CID 63806969

IUPACN-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1nccn1C
InChIInChI=1S/C13H21N5OS/c1-10-11(9-14-6-8-19-4)12(18(3)16-10)20-13-15-5-7-17(13)2/h5,7,14H,6,8-9H2,1-4H3
InChIKeyZDMOWNZHDOMXOG-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.35
Rot. Bonds7

About N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63806969) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID63806969
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC NameN-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1nccn1C
InChIInChI=1S/C13H21N5OS/c1-10-11(9-14-6-8-19-4)12(18(3)16-10)20-13-15-5-7-17(13)2/h5,7,14H,6,8-9H2,1-4H3
InChIKeyZDMOWNZHDOMXOG-UHFFFAOYSA-N
XLogP1.35
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-dimethyl-5-pyrimidin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63807050
N-[(1,3-dimethyl-5-pyridin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63804934
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[[3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66403432
N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63804911
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 115383862
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437
1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazole-4-carbaldehyde
CID 63801834
N-[[5-(azocan-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63060889

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 63806969) is N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1Sc1nccn1C.
What is the InChIKey of N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is ZDMOWNZHDOMXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-10-11(9-14-6-8-19-4)12(18(3)16-10)20-13-15-5-7-17(13)2/h5,7,14H,6,8-9H2,1-4H3.
What are the key properties of N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 295.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63806969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).