N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C15H20ClN3OS — CID 63804911

IUPACN-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1ccccc1Cl
InChIInChI=1S/C15H20ClN3OS/c1-11-12(10-17-8-9-20-3)15(19(2)18-11)21-14-7-5-4-6-13(14)16/h4-7,17H,8-10H2,1-3H3
InChIKeySXLKLYWCFWPFGD-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.27
Rot. Bonds7

About N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63804911) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID63804911
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC NameN-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1ccccc1Cl
InChIInChI=1S/C15H20ClN3OS/c1-11-12(10-17-8-9-20-3)15(19(2)18-11)21-14-7-5-4-6-13(14)16/h4-7,17H,8-10H2,1-3H3
InChIKeySXLKLYWCFWPFGD-UHFFFAOYSA-N
XLogP3.27
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.27
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

N-[(1,3-dimethyl-5-pyridin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63804934
N-[(1,3-dimethyl-5-pyrimidin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63807050
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63806969
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 115383862
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[[2-chloro-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806182

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 63804911) is N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1Sc1ccccc1Cl.
What is the InChIKey of N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is SXLKLYWCFWPFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-11-12(10-17-8-9-20-3)15(19(2)18-11)21-14-7-5-4-6-13(14)16/h4-7,17H,8-10H2,1-3H3.
What are the key properties of N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 325.87 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63804911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).