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

C12H13N3O3S — CID 117447689

IUPAC4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cccc(OC2CS(=O)(=O)C2)c1
InChIInChI=1S/C12H13N3O3S/c13-12-11(5-14-15-12)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-5,10H,6-7H2,(H3,13,14,15)
InChIKeyBWPMJHXDDROWLJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.83
Rot. Bonds3

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

4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine (PubChem CID 117447689) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine
PubChem CID117447689
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cccc(OC2CS(=O)(=O)C2)c1
InChIInChI=1S/C12H13N3O3S/c13-12-11(5-14-15-12)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-5,10H,6-7H2,(H3,13,14,15)
InChIKeyBWPMJHXDDROWLJ-UHFFFAOYSA-N
XLogP0.83
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine
CID 117494110
4-[3-(cyclopropylmethoxy)phenyl]-1H-pyrazol-5-amine
CID 117330777
4-(3-bromo-4-cyclopropyloxyphenyl)-1H-pyrazol-5-amine
CID 117474465
4-[3-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-5-amine
CID 117354767
4-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-amine
CID 68700957
N-[3-(5-amino-1H-pyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
CID 117419923
4-(3,5-dimethoxyphenyl)-1H-pyrazol-5-amine
CID 978094
4-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1H-pyrazol-5-amine
CID 117438444
4-(3-cyclopentyloxyphenyl)-1-methylpyrazol-5-amine
CID 117397015
4-[3-(2,2-difluoropropyl)phenyl]-1H-pyrazol-5-amine
CID 117346326
4-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117328775
4-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-1,2-oxazol-5-amine
CID 117449862

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine (CID 117447689) is 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1cccc(OC2CS(=O)(=O)C2)c1.
What is the InChIKey of 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine?
The InChIKey is BWPMJHXDDROWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-12-11(5-14-15-12)8-2-1-3-9(4-8)18-10-6-19(16,17)7-10/h1-5,10H,6-7H2,(H3,13,14,15).
What are the key properties of 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine?
4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine has a molecular weight of 279.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 117447689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).