[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate

C10H10N3O2S- — CID 174774894

IUPAC[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate
SMILESNc1ccn(-c2ccccc2CS(=O)[O-])n1
InChIInChI=1S/C10H11N3O2S/c11-10-5-6-13(12-10)9-4-2-1-3-8(9)7-16(14)15/h1-6H,7H2,(H2,11,12)(H,14,15)/p-1
InChIKeyJKFJQMWNSUUABQ-UHFFFAOYSA-M
MW236.28 g/mol
LogP0.83
Rot. Bonds3

About [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate

[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate (PubChem CID 174774894) has the molecular formula C10H10N3O2S- and a molecular weight of 236.28 g/mol. Its IUPAC name is [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate
PubChem CID174774894
Molecular FormulaC10H10N3O2S-
Molecular Weight236.28 g/mol
Exact Mass236.05
IUPAC Name[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate
SMILESNc1ccn(-c2ccccc2CS(=O)[O-])n1
InChIInChI=1S/C10H11N3O2S/c11-10-5-6-13(12-10)9-4-2-1-3-8(9)7-16(14)15/h1-6H,7H2,(H2,11,12)(H,14,15)/p-1
InChIKeyJKFJQMWNSUUABQ-UHFFFAOYSA-M
XLogP0.83
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate?
The IUPAC name of [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate (CID 174774894) is [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate.
What is the SMILES notation for [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate?
The canonical SMILES for [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate is Nc1ccn(-c2ccccc2CS(=O)[O-])n1.
What is the InChIKey of [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate?
The InChIKey is JKFJQMWNSUUABQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N3O2S/c11-10-5-6-13(12-10)9-4-2-1-3-8(9)7-16(14)15/h1-6H,7H2,(H2,11,12)(H,14,15)/p-1.
What are the key properties of [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate?
[2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate has a molecular weight of 236.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopyrazol-1-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174774894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).