N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide

C14H16N4O3 — CID 804188

IUPACN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide
SMILESCCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H16N4O3/c1-4-13(19)15-14-9(2)16-17(10(14)3)11-5-7-12(8-6-11)18(20)21/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyWIPGNMPAYBHLAK-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.75
Rot. Bonds4

About N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide

N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide (PubChem CID 804188) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide
PubChem CID804188
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide
SMILESCCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H16N4O3/c1-4-13(19)15-14-9(2)16-17(10(14)3)11-5-7-12(8-6-11)18(20)21/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyWIPGNMPAYBHLAK-UHFFFAOYSA-N
XLogP2.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
2-chloro-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
CID 2452200
N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
CID 802519
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
1-[4-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2905751
2-[(E)-2-(2-nitrophenyl)hydrazono]-3-oxo-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanenitrile
CID 6140980
3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-[(Z)-2-(2-nitrophenyl)hydrazono]-3-oxopropanenitrile
CID 9654961
N-[4-(acetylamino)phenyl]-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981181
2-(3,5-dimethylpyrazolyl)-N-(4-nitrophenyl)acetamide
CID 3091795
N-[4-(dimethylamino)phenyl]-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 753066

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide (CID 804188) is N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide is CCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide?
The InChIKey is WIPGNMPAYBHLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-4-13(19)15-14-9(2)16-17(10(14)3)11-5-7-12(8-6-11)18(20)21/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide?
N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide has a molecular weight of 288.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 804188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).