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

C12H15N5O3S — CID 5241654

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(CC(C)C(=O)Nc2nccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3S/c1-7(11(18)14-12-13-4-5-21-12)6-16-9(3)10(17(19)20)8(2)15-16/h4-5,7H,6H2,1-3H3,(H,13,14,18)
InChIKeyQOHVVRPUMWGCTJ-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.14
Rot. Bonds5

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 5241654) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID5241654
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1nn(CC(C)C(=O)Nc2nccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3S/c1-7(11(18)14-12-13-4-5-21-12)6-16-9(3)10(17(19)20)8(2)15-16/h4-5,7H,6H2,1-3H3,(H,13,14,18)
InChIKeyQOHVVRPUMWGCTJ-UHFFFAOYSA-N
XLogP2.14
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.14
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)-2-methyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide (CID 5241654) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide is Cc1nn(CC(C)C(=O)Nc2nccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is QOHVVRPUMWGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7(11(18)14-12-13-4-5-21-12)6-16-9(3)10(17(19)20)8(2)15-16/h4-5,7H,6H2,1-3H3,(H,13,14,18).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 309.35 g/mol, XLogP of 2.14, 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)-2-methyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 5241654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).