4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine

C12H13N3O2S — CID 117412695

IUPAC4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine
SMILESCOc1cc2c(cc1-c1cnn(C)c1N)OCS2
InChIInChI=1S/C12H13N3O2S/c1-15-12(13)8(5-14-15)7-3-10-11(18-6-17-10)4-9(7)16-2/h3-5H,6,13H2,1-2H3
InChIKeySHBDNWSFOXOXFC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds2

About 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine

4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine (PubChem CID 117412695) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine
PubChem CID117412695
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine
SMILESCOc1cc2c(cc1-c1cnn(C)c1N)OCS2
InChIInChI=1S/C12H13N3O2S/c1-15-12(13)8(5-14-15)7-3-10-11(18-6-17-10)4-9(7)16-2/h3-5H,6,13H2,1-2H3
InChIKeySHBDNWSFOXOXFC-UHFFFAOYSA-N
XLogP2.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-2,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117422678
5-(5-amino-1-methylpyrazol-4-yl)-4-methoxy-2-methylphenol
CID 117338196
4-(5-cyclopentyl-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117431595
4-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117444289
1-(5-methoxy-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
CID 117381881
4-(2-methoxy-5-morpholin-4-ylphenyl)-1-methylpyrazol-5-amine
CID 117465938
4-(6-methoxy-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117369926
4-(2-methoxy-5-pyrrolidin-1-ylphenyl)-1-methylpyrazol-5-amine
CID 117433956
4-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117370777
4-(2,4-difluoro-3,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117426009
4-(6-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382481
4-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-1-methylpyrazol-5-amine
CID 117421303

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine (CID 117412695) is 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine is COc1cc2c(cc1-c1cnn(C)c1N)OCS2.
What is the InChIKey of 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine?
The InChIKey is SHBDNWSFOXOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15-12(13)8(5-14-15)7-3-10-11(18-6-17-10)4-9(7)16-2/h3-5H,6,13H2,1-2H3.
What are the key properties of 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine?
4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine has a molecular weight of 263.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,3-benzoxathiol-6-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117412695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).