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

C12H14IN5O3S — CID 5306176

IUPAC4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I
InChIInChI=1S/C12H14IN5O3S/c1-7-11(13)8(2)17(16-7)5-3-4-9(19)15-12-14-6-10(22-12)18(20)21/h6H,3-5H2,1-2H3,(H,14,15,19)
InChIKeyGABSJBXRWFTDAZ-UHFFFAOYSA-N
MW435.25 g/mol
LogP2.89
Rot. Bonds6

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

4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (PubChem CID 5306176) has the molecular formula C12H14IN5O3S and a molecular weight of 435.25 g/mol. Its IUPAC name is 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
PubChem CID5306176
Molecular FormulaC12H14IN5O3S
Molecular Weight435.25 g/mol
Exact Mass434.99
IUPAC Name4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I
InChIInChI=1S/C12H14IN5O3S/c1-7-11(13)8(2)17(16-7)5-3-4-9(19)15-12-14-6-10(22-12)18(20)21/h6H,3-5H2,1-2H3,(H,14,15,19)
InChIKeyGABSJBXRWFTDAZ-UHFFFAOYSA-N
XLogP2.89
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 52.89
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 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (CID 5306176) is 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is Cc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1I.
What is the InChIKey of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The InChIKey is GABSJBXRWFTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5O3S/c1-7-11(13)8(2)17(16-7)5-3-4-9(19)15-12-14-6-10(22-12)18(20)21/h6H,3-5H2,1-2H3,(H,14,15,19).
What are the key properties of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide has a molecular weight of 435.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 5306176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).