4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol

C18H17N5OS — CID 139227077

IUPAC4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
SMILESNC1=NN=C(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)CS1
InChIInChI=1S/C18H17N5OS/c19-18-21-20-17(11-25-18)23-16(13-4-2-1-3-5-13)10-15(22-23)12-6-8-14(24)9-7-12/h1-9,16,24H,10-11H2,(H2,19,21)
InChIKeyJDZHEBWYWIHJBQ-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.92
Rot. Bonds2

About 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol

4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 139227077) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
PubChem CID139227077
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
SMILESNC1=NN=C(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)CS1
InChIInChI=1S/C18H17N5OS/c19-18-21-20-17(11-25-18)23-16(13-4-2-1-3-5-13)10-15(22-23)12-6-8-14(24)9-7-12/h1-9,16,24H,10-11H2,(H2,19,21)
InChIKeyJDZHEBWYWIHJBQ-UHFFFAOYSA-N
XLogP2.92
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol (CID 139227077) is 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol is NC1=NN=C(N2N=C(c3ccc(O)cc3)CC2c2ccccc2)CS1.
What is the InChIKey of 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is JDZHEBWYWIHJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-18-21-20-17(11-25-18)23-16(13-4-2-1-3-5-13)10-15(22-23)12-6-8-14(24)9-7-12/h1-9,16,24H,10-11H2,(H2,19,21).
What are the key properties of 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 351.44 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-6H-1,3,4-thiadiazin-5-yl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 139227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).