[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid

C15H17N3O3S — CID 174623223

IUPAC[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid
SMILESCC(C)(C)c1cc(N=C=O)n(-c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-8-14(16-10-19)18(17-13)12-6-4-11(5-7-12)9-22(20)21/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyFUROVTAQFSYRFU-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.86
Rot. Bonds4

About [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid

[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid (PubChem CID 174623223) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid
PubChem CID174623223
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid
SMILESCC(C)(C)c1cc(N=C=O)n(-c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-15(2,3)13-8-14(16-10-19)18(17-13)12-6-4-11(5-7-12)9-22(20)21/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyFUROVTAQFSYRFU-UHFFFAOYSA-N
XLogP2.86
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid (CID 174623223) is [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid is CC(C)(C)c1cc(N=C=O)n(-c2ccc(CS(=O)O)cc2)n1.
What is the InChIKey of [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid?
The InChIKey is FUROVTAQFSYRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-15(2,3)13-8-14(16-10-19)18(17-13)12-6-4-11(5-7-12)9-22(20)21/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid?
[4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid has a molecular weight of 319.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-tert-butyl-5-isocyanatopyrazol-1-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174623223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).