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

C11H13N5O3S — CID 842817

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3S/c1-7-10(16(18)19)8(2)15(14-7)5-3-9(17)13-11-12-4-6-20-11/h4,6H,3,5H2,1-2H3,(H,12,13,17)
InChIKeyQFOCTYXWERNPSE-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.89
Rot. Bonds5

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 842817) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID842817
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3S/c1-7-10(16(18)19)8(2)15(14-7)5-3-9(17)13-11-12-4-6-20-11/h4,6H,3,5H2,1-2H3,(H,12,13,17)
InChIKeyQFOCTYXWERNPSE-UHFFFAOYSA-N
XLogP1.89
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 842817) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide is Cc1nn(CCC(=O)Nc2nccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is QFOCTYXWERNPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7-10(16(18)19)8(2)15(14-7)5-3-9(17)13-11-12-4-6-20-11/h4,6H,3,5H2,1-2H3,(H,12,13,17).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 295.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 842817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).