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

C13H16N4O3S — CID 2978335

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-8-12(17(19)20)9(2)16(15-8)10(3)13(18)14-7-11-5-4-6-21-11/h4-6,10H,7H2,1-3H3,(H,14,18)
InChIKeyRDXCKCNUCJHPOJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.35
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 2978335) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID2978335
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-8-12(17(19)20)9(2)16(15-8)10(3)13(18)14-7-11-5-4-6-21-11/h4-6,10H,7H2,1-3H3,(H,14,18)
InChIKeyRDXCKCNUCJHPOJ-UHFFFAOYSA-N
XLogP2.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 2978335) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1nn(C(C)C(=O)NCc2cccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is RDXCKCNUCJHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-12(17(19)20)9(2)16(15-8)10(3)13(18)14-7-11-5-4-6-21-11/h4-6,10H,7H2,1-3H3,(H,14,18).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 308.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 2978335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).