4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C14H15N5O4 — CID 16962883

IUPAC4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-9-3-4-10(7-11(9)19(22)23)14(21)15-8-13(20)16-12-5-6-18(2)17-12/h3-7H,8H2,1-2H3,(H,15,21)(H,16,17,20)
InChIKeyGXULECJZYGOUCG-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.01
Rot. Bonds5

About 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide

4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 16962883) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID16962883
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2ccn(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O4/c1-9-3-4-10(7-11(9)19(22)23)14(21)15-8-13(20)16-12-5-6-18(2)17-12/h3-7H,8H2,1-2H3,(H,15,21)(H,16,17,20)
InChIKeyGXULECJZYGOUCG-UHFFFAOYSA-N
XLogP1.01
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.01
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

4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 25388894
N-[2-(4-imidazo[1,2-a]pyridin-2-ylanilino)-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24598095

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 16962883) is 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCC(=O)Nc2ccn(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is GXULECJZYGOUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9-3-4-10(7-11(9)19(22)23)14(21)15-8-13(20)16-12-5-6-18(2)17-12/h3-7H,8H2,1-2H3,(H,15,21)(H,16,17,20).
What are the key properties of 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 317.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 16962883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).