3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine

C13H15N3OS — CID 117407828

IUPAC3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cccc3c2OC(C)(C)S3)cc1N
InChIInChI=1S/C13H15N3OS/c1-13(2)17-12-8(5-4-6-10(12)18-13)9-7-11(14)16(3)15-9/h4-7H,14H2,1-3H3
InChIKeyPUPIMUPGGUBPFJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.89
Rot. Bonds1

About 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine

3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine (PubChem CID 117407828) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine
PubChem CID117407828
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine
SMILESCn1nc(-c2cccc3c2OC(C)(C)S3)cc1N
InChIInChI=1S/C13H15N3OS/c1-13(2)17-12-8(5-4-6-10(12)18-13)9-7-11(14)16(3)15-9/h4-7H,14H2,1-3H3
InChIKeyPUPIMUPGGUBPFJ-UHFFFAOYSA-N
XLogP2.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-naphthalen-1-ylpyrazol-5-amine
CID 43158903
[3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412703
7-(5-amino-1-methylpyrazol-3-yl)-1,3-benzoxathiol-2-one
CID 117370140
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
3-[2-(dimethylamino)phenyl]-1-methylpyrazol-5-amine
CID 117308446
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
3-[2-(dimethylamino)-3-fluorophenyl]-1-methylpyrazol-5-amine
CID 115111981
1-[2-(5-amino-1-methylpyrazol-3-yl)phenyl]cyclopropan-1-ol
CID 115111918
1-[2-(5-amino-1-methylpyrazol-3-yl)phenyl]ethanol
CID 115111899
3-[3-fluoro-2-(1-fluoroethyl)phenyl]-1-methylpyrazol-5-amine
CID 117346333
3-[2-(1H-imidazol-2-yl)phenyl]-1-methylpyrazol-5-amine
CID 117350766
3-(2-methoxy-3-methylsulfanylphenyl)-1-methylpyrazol-5-amine
CID 117376795

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine (CID 117407828) is 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine is Cn1nc(-c2cccc3c2OC(C)(C)S3)cc1N.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine?
The InChIKey is PUPIMUPGGUBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-13(2)17-12-8(5-4-6-10(12)18-13)9-7-11(14)16(3)15-9/h4-7H,14H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine?
3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine has a molecular weight of 261.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzoxathiol-7-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117407828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).