2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide

C10H10IN5O3S — CID 5301041

IUPAC2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I
InChIInChI=1S/C10H10IN5O3S/c1-5-9(11)6(2)15(14-5)4-7(17)13-10-12-3-8(20-10)16(18)19/h3H,4H2,1-2H3,(H,12,13,17)
InChIKeyPBZVRNLLGRZCTQ-UHFFFAOYSA-N
MW407.19 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide

2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 5301041) has the molecular formula C10H10IN5O3S and a molecular weight of 407.19 g/mol. Its IUPAC name is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
PubChem CID5301041
Molecular FormulaC10H10IN5O3S
Molecular Weight407.19 g/mol
Exact Mass406.95
IUPAC Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I
InChIInChI=1S/C10H10IN5O3S/c1-5-9(11)6(2)15(14-5)4-7(17)13-10-12-3-8(20-10)16(18)19/h3H,4H2,1-2H3,(H,12,13,17)
InChIKeyPBZVRNLLGRZCTQ-UHFFFAOYSA-N
XLogP2.11
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 5301041) is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide is Cc1nn(CC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I.
What is the InChIKey of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
The InChIKey is PBZVRNLLGRZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5O3S/c1-5-9(11)6(2)15(14-5)4-7(17)13-10-12-3-8(20-10)16(18)19/h3H,4H2,1-2H3,(H,12,13,17).
What are the key properties of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide?
2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 407.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 5301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).