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

C13H17N5O3S — CID 5241681

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C13H17N5O3S/c1-7(12(19)15-13-14-5-8(2)22-13)6-17-10(4)11(18(20)21)9(3)16-17/h5,7H,6H2,1-4H3,(H,14,15,19)
InChIKeyNHDDFEJUXPLYHL-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.45
Rot. Bonds5

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 5241681) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID5241681
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C13H17N5O3S/c1-7(12(19)15-13-14-5-8(2)22-13)6-17-10(4)11(18(20)21)9(3)16-17/h5,7H,6H2,1-4H3,(H,14,15,19)
InChIKeyNHDDFEJUXPLYHL-UHFFFAOYSA-N
XLogP2.45
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.45
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-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 5241681) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)C(C)Cn2nc(C)c([N+](=O)[O-])c2C)s1.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is NHDDFEJUXPLYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-7(12(19)15-13-14-5-8(2)22-13)6-17-10(4)11(18(20)21)9(3)16-17/h5,7H,6H2,1-4H3,(H,14,15,19).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 323.38 g/mol, XLogP of 2.45, 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-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 5241681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).