4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide

C12H14N6O5S — CID 5294873

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5S/c1-7-11(18(22)23)8(2)16(15-7)5-3-4-9(19)14-12-13-6-10(24-12)17(20)21/h6H,3-5H2,1-2H3,(H,13,14,19)
InChIKeyFHTGGAGINHHFAH-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.19
Rot. Bonds7

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (PubChem CID 5294873) has the molecular formula C12H14N6O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
PubChem CID5294873
Molecular FormulaC12H14N6O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5S/c1-7-11(18(22)23)8(2)16(15-7)5-3-4-9(19)14-12-13-6-10(24-12)17(20)21/h6H,3-5H2,1-2H3,(H,13,14,19)
InChIKeyFHTGGAGINHHFAH-UHFFFAOYSA-N
XLogP2.19
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (CID 5294873) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is Cc1nn(CCCC(=O)Nc2ncc([N+](=O)[O-])s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The InChIKey is FHTGGAGINHHFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5S/c1-7-11(18(22)23)8(2)16(15-7)5-3-4-9(19)14-12-13-6-10(24-12)17(20)21/h6H,3-5H2,1-2H3,(H,13,14,19).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide has a molecular weight of 354.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 5294873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).