3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide

C19H20N4O3 — CID 175889009

IUPAC3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C3=CC(C)(C)CN3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-12-17(23(25)26)8-15(10-20-12)22-18(24)14-6-4-5-13(7-14)16-9-19(2,3)11-21-16/h4-10,21H,11H2,1-3H3,(H,22,24)
InChIKeyWCWQSFNYSDWTPU-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.52
Rot. Bonds4

About 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide

3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide (PubChem CID 175889009) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide
PubChem CID175889009
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C3=CC(C)(C)CN3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3/c1-12-17(23(25)26)8-15(10-20-12)22-18(24)14-6-4-5-13(7-14)16-9-19(2,3)11-21-16/h4-10,21H,11H2,1-3H3,(H,22,24)
InChIKeyWCWQSFNYSDWTPU-UHFFFAOYSA-N
XLogP3.52
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

N-(5-amino-6-methyl-3-pyridinyl)-4-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)benzamide
CID 168867058
(6-methyl-5-nitro-3-pyridinyl)urea
CID 175936167
3-hydroxy-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 107076246
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793
[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9455599
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035359
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240227
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide?
The IUPAC name of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide (CID 175889009) is 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide.
What is the SMILES notation for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide?
The canonical SMILES for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide is Cc1ncc(NC(=O)c2cccc(C3=CC(C)(C)CN3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide?
The InChIKey is WCWQSFNYSDWTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-17(23(25)26)8-15(10-20-12)22-18(24)14-6-4-5-13(7-14)16-9-19(2,3)11-21-16/h4-10,21H,11H2,1-3H3,(H,22,24).
What are the key properties of 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide?
3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide has a molecular weight of 352.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-(6-methyl-5-nitro-3-pyridinyl)benzamide is sourced from PubChem (CID 175889009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).