3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one

C15H15N5O4 — CID 50852856

IUPAC3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11,13H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyNWLPQUYONWMKCQ-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.17
Rot. Bonds4

About 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one

3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one (PubChem CID 50852856) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
PubChem CID50852856
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11,13H,1-2H3,(H,18,21)(H2,17,19,22)
InChIKeyNWLPQUYONWMKCQ-UHFFFAOYSA-N
XLogP1.17
TPSA133.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
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

(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464178
(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98329085
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1418413
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 126375898
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one (CID 50852856) is 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is NWLPQUYONWMKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-7-11(14(21)18-16-7)13(12-8(2)17-19-15(12)22)9-4-3-5-10(6-9)20(23)24/h3-6,11,13H,1-2H3,(H,18,21)(H2,17,19,22).
What are the key properties of 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one?
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 329.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 50852856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).