2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

C13H16N4O3S — CID 4774933

IUPAC2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCc1cccs1
InChIInChI=1S/C13H16N4O3S/c1-9(13(18)14-7-11-4-3-5-21-11)8-16-10(2)6-12(15-16)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyCCLHUWJHLUHUMC-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.11
Rot. Bonds6

About 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide

2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 4774933) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID4774933
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCc1cccs1
InChIInChI=1S/C13H16N4O3S/c1-9(13(18)14-7-11-4-3-5-21-11)8-16-10(2)6-12(15-16)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChIKeyCCLHUWJHLUHUMC-UHFFFAOYSA-N
XLogP2.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.11
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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Related Compounds

(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 5304445
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568324
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 26300667
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568346
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 4774933) is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)NCc1cccs1.
What is the InChIKey of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CCLHUWJHLUHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9(13(18)14-7-11-4-3-5-21-11)8-16-10(2)6-12(15-16)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,18).
What are the key properties of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide?
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 308.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 4774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).