4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C12H8N4O4S — CID 43664469

IUPAC4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ncc3ccc([N+](=O)[O-])cc32)cs1
InChIInChI=1S/C12H8N4O4S/c17-12(18)11-14-8(6-21-11)5-15-10-3-9(16(19)20)2-1-7(10)4-13-15/h1-4,6H,5H2,(H,17,18)
InChIKeyFFMJXEDZZYTGSX-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.15
Rot. Bonds4

About 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664469) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664469
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC Name4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ncc3ccc([N+](=O)[O-])cc32)cs1
InChIInChI=1S/C12H8N4O4S/c17-12(18)11-14-8(6-21-11)5-15-10-3-9(16(19)20)2-1-7(10)4-13-15/h1-4,6H,5H2,(H,17,18)
InChIKeyFFMJXEDZZYTGSX-UHFFFAOYSA-N
XLogP2.15
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397374
6-[(6-nitroindazol-1-yl)methyl]pyridin-2-amine
CID 79233120
1-[(4-chloro-2-pyridinyl)methyl]-6-nitroindazole
CID 79246153
1-(5-chloropentyl)-6-nitroindazole
CID 43348333
(2S)-1-(6-nitroindazol-1-yl)propan-2-ol
CID 106932950
1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
CID 16796352
1-chloro-3-(6-nitroindazol-1-yl)propan-2-ol
CID 112560077
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
4-[(5-nitroindazol-1-yl)methyl]-1,3-thiazole
CID 68618758
1-[(3,6-dichloro-2-pyridinyl)methyl]-6-nitroindazole
CID 62892546
1-butyl-6-nitroindazole
CID 155169975
1-(6-nitroindazol-1-yl)butan-2-ol
CID 60884485

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664469) is 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cn2ncc3ccc([N+](=O)[O-])cc32)cs1.
What is the InChIKey of 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is FFMJXEDZZYTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c17-12(18)11-14-8(6-21-11)5-15-10-3-9(16(19)20)2-1-7(10)4-13-15/h1-4,6H,5H2,(H,17,18).
What are the key properties of 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitroindazol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).