4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C16H14N6O5 — CID 21234155

IUPAC4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N6O5/c1-10-14(16(23)20(19(10)2)11-6-4-3-5-7-11)18-15-12(21(24)25)8-17-9-13(15)22(26)27/h3-9H,1-2H3,(H,17,18)
InChIKeyHNYNWKIQTBCXHK-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.44
Rot. Bonds5

About 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 21234155) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID21234155
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14N6O5/c1-10-14(16(23)20(19(10)2)11-6-4-3-5-7-11)18-15-12(21(24)25)8-17-9-13(15)22(26)27/h3-9H,1-2H3,(H,17,18)
InChIKeyHNYNWKIQTBCXHK-UHFFFAOYSA-N
XLogP2.44
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-methyl-5-nitropyrimidin-4-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3119599
CID 175754430
CID 175754430
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2898302
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
CID 2281768
4-[(E)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 46778999
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019735
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 24669626
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 21234155) is 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HNYNWKIQTBCXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-10-14(16(23)20(19(10)2)11-6-4-3-5-7-11)18-15-12(21(24)25)8-17-9-13(15)22(26)27/h3-9H,1-2H3,(H,17,18).
What are the key properties of 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 370.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 21234155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).