3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide

C16H17N5O4 — CID 138015009

IUPAC3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(C(=O)NC2CCN(c3ncc[nH]c3=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-10-8-11(2-3-13(10)21(24)25)15(22)19-12-4-7-20(9-12)14-16(23)18-6-5-17-14/h2-3,5-6,8,12H,4,7,9H2,1H3,(H,18,23)(H,19,22)
InChIKeyMAJKPBMKIRYCSJ-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.00
Rot. Bonds4

About 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide

3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 138015009) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID138015009
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(C(=O)NC2CCN(c3ncc[nH]c3=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-10-8-11(2-3-13(10)21(24)25)15(22)19-12-4-7-20(9-12)14-16(23)18-6-5-17-14/h2-3,5-6,8,12H,4,7,9H2,1H3,(H,18,23)(H,19,22)
InChIKeyMAJKPBMKIRYCSJ-UHFFFAOYSA-N
XLogP1.00
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.00
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

2-(dimethylamino)-N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]pyridine-4-carboxamide
CID 129477071
4-(methoxymethyl)-N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]benzamide
CID 129476714
4-cyano-2-methyl-N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]benzamide
CID 129476468
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
3-[(3S)-3-(4-chloro-2-nitroanilino)piperidin-1-yl]-1H-pyrazin-2-one
CID 125138336
N-[(3S)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
CID 129476538
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
3-methyl-N-[(3S)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]-1,2-thiazole-4-carboxamide
CID 129476907
N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 129476803
3-amino-N-[(3R)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 129476469
3,4-dimethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzamide
CID 90621378

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide (CID 138015009) is 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide is Cc1cc(C(=O)NC2CCN(c3ncc[nH]c3=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is MAJKPBMKIRYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10-8-11(2-3-13(10)21(24)25)15(22)19-12-4-7-20(9-12)14-16(23)18-6-5-17-14/h2-3,5-6,8,12H,4,7,9H2,1H3,(H,18,23)(H,19,22).
What are the key properties of 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide?
3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 343.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 138015009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).