4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol

C15H14ClN3O2S — CID 47091107

IUPAC4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCC(Cc1nc(-c2ccc(O)c(O)c2)cs1)n1cc(Cl)cn1
InChIInChI=1S/C15H14ClN3O2S/c1-9(19-7-11(16)6-17-19)4-15-18-12(8-22-15)10-2-3-13(20)14(21)5-10/h2-3,5-9,20-21H,4H2,1H3
InChIKeyLXNSURPNOVDRSO-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.87
Rot. Bonds4

About 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 47091107) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID47091107
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESCC(Cc1nc(-c2ccc(O)c(O)c2)cs1)n1cc(Cl)cn1
InChIInChI=1S/C15H14ClN3O2S/c1-9(19-7-11(16)6-17-19)4-15-18-12(8-22-15)10-2-3-13(20)14(21)5-10/h2-3,5-9,20-21H,4H2,1H3
InChIKeyLXNSURPNOVDRSO-UHFFFAOYSA-N
XLogP3.87
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol (CID 47091107) is 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol is CC(Cc1nc(-c2ccc(O)c(O)c2)cs1)n1cc(Cl)cn1.
What is the InChIKey of 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is LXNSURPNOVDRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-9(19-7-11(16)6-17-19)4-15-18-12(8-22-15)10-2-3-13(20)14(21)5-10/h2-3,5-9,20-21H,4H2,1H3.
What are the key properties of 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 335.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 47091107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).