4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine

C12H9N5O2S — CID 60650164

IUPAC4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H9N5O2S/c13-11-9(5-14-16-11)12-15-10(6-20-12)7-2-1-3-8(4-7)17(18)19/h1-6H,(H3,13,14,16)
InChIKeyVLYHSCFVLKOQOQ-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.69
Rot. Bonds3

About 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine

4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine (PubChem CID 60650164) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
PubChem CID60650164
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H9N5O2S/c13-11-9(5-14-16-11)12-15-10(6-20-12)7-2-1-3-8(4-7)17(18)19/h1-6H,(H3,13,14,16)
InChIKeyVLYHSCFVLKOQOQ-UHFFFAOYSA-N
XLogP2.69
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrazole_amino_B(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650186
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650205
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 22831583
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 135822805
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 28688793

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine (CID 60650164) is 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine?
The InChIKey is VLYHSCFVLKOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c13-11-9(5-14-16-11)12-15-10(6-20-12)7-2-1-3-8(4-7)17(18)19/h1-6H,(H3,13,14,16).
What are the key properties of 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine?
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine has a molecular weight of 287.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine is sourced from PubChem (CID 60650164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).