4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide

C18H17N5O3 — CID 90588318

IUPAC4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-13-5-6-14(12-17(13)23(25)26)18(24)20-9-11-22-10-7-16(21-22)15-4-2-3-8-19-15/h2-8,10,12H,9,11H2,1H3,(H,20,24)
InChIKeyZDDPSDYCGGQVBC-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.59
Rot. Bonds6

About 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide

4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide (PubChem CID 90588318) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
PubChem CID90588318
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O3/c1-13-5-6-14(12-17(13)23(25)26)18(24)20-9-11-22-10-7-16(21-22)15-4-2-3-8-19-15/h2-8,10,12H,9,11H2,1H3,(H,20,24)
InChIKeyZDDPSDYCGGQVBC-UHFFFAOYSA-N
XLogP2.59
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.59
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

4-methyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588265
4-fluoro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588267
4-phenyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588347
4-phenoxy-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588364
5-methyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 71807997
lead(2+);2-[1-[3-(3-pyridin-2-ylpyrazol-1-yl)propyl]pyrazol-3-yl]pyridine;dinitrate
CID 139162818
3,3-dimethyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]butanamide
CID 90588258
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
2-chloro-6-fluoro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588310
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide (CID 90588318) is 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide is Cc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide?
The InChIKey is ZDDPSDYCGGQVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13-5-6-14(12-17(13)23(25)26)18(24)20-9-11-22-10-7-16(21-22)15-4-2-3-8-19-15/h2-8,10,12H,9,11H2,1H3,(H,20,24).
What are the key properties of 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide?
4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide has a molecular weight of 351.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 90588318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).