[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate

C14H18N3O2S- — CID 174608664

IUPAC[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate
SMILESCC(C)(C)c1cc(N)n(-c2ccc(CS(=O)[O-])cc2)n1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-8-13(15)17(16-12)11-6-4-10(5-7-11)9-20(18)19/h4-8H,9,15H2,1-3H3,(H,18,19)/p-1
InChIKeyIJOFEWGBPVHQAO-UHFFFAOYSA-M
MW292.38 g/mol
LogP2.13
Rot. Bonds3

About [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate

[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate (PubChem CID 174608664) has the molecular formula C14H18N3O2S- and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate
PubChem CID174608664
Molecular FormulaC14H18N3O2S-
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Name[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate
SMILESCC(C)(C)c1cc(N)n(-c2ccc(CS(=O)[O-])cc2)n1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-8-13(15)17(16-12)11-6-4-10(5-7-11)9-20(18)19/h4-8H,9,15H2,1-3H3,(H,18,19)/p-1
InChIKeyIJOFEWGBPVHQAO-UHFFFAOYSA-M
XLogP2.13
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-(4-ethylphenyl)pyrazol-5-amine;hydrochloride
CID 68538663
3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-amine
CID 67021582
3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-amine
CID 58532546
3-tert-butyl-1-phenylpyrazol-5-amine;ethane
CID 143140261
[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid
CID 174623223
5-(5-amino-3-tert-butylpyrazol-1-yl)-2-methylphenol
CID 22972803
3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine
CID 11616976
3-tert-butyl-1-[3-[(methylideneamino)methyl]phenyl]pyrazol-5-amine
CID 148697768
3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-amine
CID 59151784
3-tert-butyl-1-(3-ethoxyphenyl)pyrazol-5-amine
CID 58011098
[4-(3,5-ditert-butylpyrazol-1-yl)phenyl]methanol
CID 170871700
2-(5-amino-3-tert-butylpyrazol-1-yl)benzoic acid
CID 141134718

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate (CID 174608664) is [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate is CC(C)(C)c1cc(N)n(-c2ccc(CS(=O)[O-])cc2)n1.
What is the InChIKey of [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate?
The InChIKey is IJOFEWGBPVHQAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)12-8-13(15)17(16-12)11-6-4-10(5-7-11)9-20(18)19/h4-8H,9,15H2,1-3H3,(H,18,19)/p-1.
What are the key properties of [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate?
[4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate has a molecular weight of 292.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-3-tert-butylpyrazol-1-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174608664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).