4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine

C13H15N3O4S — CID 117494110

IUPAC4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine
SMILESCOc1ccc(-c2cn[nH]c2N)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H15N3O4S/c1-19-11-3-2-8(10-5-15-16-13(10)14)4-12(11)20-9-6-21(17,18)7-9/h2-5,9H,6-7H2,1H3,(H3,14,15,16)
InChIKeyDPNJQXLGZDCGPK-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.84
Rot. Bonds4

About 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine

4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine (PubChem CID 117494110) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine
PubChem CID117494110
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine
SMILESCOc1ccc(-c2cn[nH]c2N)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H15N3O4S/c1-19-11-3-2-8(10-5-15-16-13(10)14)4-12(11)20-9-6-21(17,18)7-9/h2-5,9H,6-7H2,1H3,(H3,14,15,16)
InChIKeyDPNJQXLGZDCGPK-UHFFFAOYSA-N
XLogP0.84
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-methoxy-3-(thietan-3-yloxy)phenyl]-1H-pyrazol-5-amine
CID 117444360
4-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1H-pyrazol-5-amine
CID 117438444
4-[4-methoxy-3-(thiolan-3-yloxy)phenyl]-1H-pyrazol-5-amine
CID 117470689
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrazol-5-amine
CID 117465913
4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine
CID 117447689
4-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-1H-pyrazol-5-amine
CID 117401936
4-(3-bromo-4-cyclopropyloxyphenyl)-1H-pyrazol-5-amine
CID 117474465
4-[3-methoxy-4-(methoxymethyl)phenyl]-1H-pyrazol-5-amine
CID 117338159
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1H-pyrazol-5-amine
CID 117418426
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine (CID 117494110) is 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine is COc1ccc(-c2cn[nH]c2N)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine?
The InChIKey is DPNJQXLGZDCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-19-11-3-2-8(10-5-15-16-13(10)14)4-12(11)20-9-6-21(17,18)7-9/h2-5,9H,6-7H2,1H3,(H3,14,15,16).
What are the key properties of 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine?
4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine has a molecular weight of 309.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117494110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).