N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide

C20H21N5O3 — CID 55550892

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide
SMILESCc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])n(Cc2ccccc2)n1
InChIInChI=1S/C20H21N5O3/c1-15-13-19(24(23-15)14-16-7-3-2-4-8-16)22-20(26)11-12-21-17-9-5-6-10-18(17)25(27)28/h2-10,13,21H,11-12,14H2,1H3,(H,22,26)
InChIKeyMGSDOGRCGFLCGZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.59
Rot. Bonds8

About N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide

N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide (PubChem CID 55550892) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide
PubChem CID55550892
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide
SMILESCc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])n(Cc2ccccc2)n1
InChIInChI=1S/C20H21N5O3/c1-15-13-19(24(23-15)14-16-7-3-2-4-8-16)22-20(26)11-12-21-17-9-5-6-10-18(17)25(27)28/h2-10,13,21H,11-12,14H2,1H3,(H,22,26)
InChIKeyMGSDOGRCGFLCGZ-UHFFFAOYSA-N
XLogP3.59
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-nitroanilino)propanamide
CID 55519144
N-(2-benzyl-5-methylpyrazol-3-yl)-4-(methylamino)butanamide;hydrochloride
CID 119704826
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(2-nitroanilino)propanamide
CID 46436330
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide (CID 55550892) is N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide is Cc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide?
The InChIKey is MGSDOGRCGFLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-15-13-19(24(23-15)14-16-7-3-2-4-8-16)22-20(26)11-12-21-17-9-5-6-10-18(17)25(27)28/h2-10,13,21H,11-12,14H2,1H3,(H,22,26).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide has a molecular weight of 379.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).