3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one

C15H12N4O3 — CID 100669210

IUPAC3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H12N4O3/c20-15-14(19(21)22)7-4-8-17(15)10-12-9-16-18(11-12)13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyMMFXABDBWBQNMV-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.99
Rot. Bonds4

About 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one

3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one (PubChem CID 100669210) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
PubChem CID100669210
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H12N4O3/c20-15-14(19(21)22)7-4-8-17(15)10-12-9-16-18(11-12)13-5-2-1-3-6-13/h1-9,11H,10H2
InChIKeyMMFXABDBWBQNMV-UHFFFAOYSA-N
XLogP1.99
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
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

1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
3-nitro-1-(phenanthridin-6-ylmethyl)pyridin-2-one
CID 51105500
4-methyl-2-oxo-1-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carbonitrile
CID 86795241
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
1-[[6-(ethylamino)-3-pyridinyl]methyl]-3-nitropyridin-2-one
CID 62193112
4-nitro-1-phenylpyrazole
CID 2755894
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-nitroisoindole-1,3-dione
CID 9322149
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 46521303
1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
CID 79230769
5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66308350

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one?
The IUPAC name of 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one (CID 100669210) is 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one is O=c1c([N+](=O)[O-])cccn1Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one?
The InChIKey is MMFXABDBWBQNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-15-14(19(21)22)7-4-8-17(15)10-12-9-16-18(11-12)13-5-2-1-3-6-13/h1-9,11H,10H2.
What are the key properties of 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one?
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one has a molecular weight of 296.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one is sourced from PubChem (CID 100669210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).