3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

C12H15N3OS — CID 82866952

IUPAC3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1ccn(C)n1
InChIInChI=1S/C12H15N3OS/c1-15-6-5-10(14-15)8-17-12-4-3-9(13)7-11(12)16-2/h3-7H,8,13H2,1-2H3
InChIKeyPHAKVQIPTQFVRB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.30
Rot. Bonds4

About 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline

3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 82866952) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID82866952
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCc1ccn(C)n1
InChIInChI=1S/C12H15N3OS/c1-15-6-5-10(14-15)8-17-12-4-3-9(13)7-11(12)16-2/h3-7H,8,13H2,1-2H3
InChIKeyPHAKVQIPTQFVRB-UHFFFAOYSA-N
XLogP2.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82865720
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 82893476
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
CID 79829816
3,5-difluoro-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82878022
3-methoxy-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 79827126
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79829829
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
CID 79830261
3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 79822172
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline (CID 82866952) is 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is COc1cc(N)ccc1SCc1ccn(C)n1.
What is the InChIKey of 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is PHAKVQIPTQFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15-6-5-10(14-15)8-17-12-4-3-9(13)7-11(12)16-2/h3-7H,8,13H2,1-2H3.
What are the key properties of 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline?
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 249.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82866952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).