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

C11H13N5O3S — CID 5241802

IUPAC2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1csc(NC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C11H13N5O3S/c1-7(4-15-5-9(3-12-15)16(18)19)10(17)14-11-13-8(2)6-20-11/h3,5-7H,4H2,1-2H3,(H,13,14,17)
InChIKeyHJWJNQBNPXRVHM-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.83
Rot. Bonds5

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

2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 5241802) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID5241802
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1csc(NC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C11H13N5O3S/c1-7(4-15-5-9(3-12-15)16(18)19)10(17)14-11-13-8(2)6-20-11/h3,5-7H,4H2,1-2H3,(H,13,14,17)
InChIKeyHJWJNQBNPXRVHM-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide (CID 5241802) is 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide is Cc1csc(NC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is HJWJNQBNPXRVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7(4-15-5-9(3-12-15)16(18)19)10(17)14-11-13-8(2)6-20-11/h3,5-7H,4H2,1-2H3,(H,13,14,17).
What are the key properties of 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide?
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 295.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 5241802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).