(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

C23H16F2N4O6 — CID 167650789

IUPAC(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3ccccn3)c2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16F2N4O6/c1-13-20(22(31)34-16-8-5-14(6-9-16)29(32)33)21(30)28(27-13)15-7-10-19(35-23(24)25)17(12-15)18-4-2-3-11-26-18/h2-12,20,23H,1H3
InChIKeyBTIJSIWIUJZRMS-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.20
Rot. Bonds7

About (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate

(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (PubChem CID 167650789) has the molecular formula C23H16F2N4O6 and a molecular weight of 482.40 g/mol. Its IUPAC name is (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
PubChem CID167650789
Molecular FormulaC23H16F2N4O6
Molecular Weight482.40 g/mol
Exact Mass482.10
IUPAC Name(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
SMILESCC1=NN(c2ccc(OC(F)F)c(-c3ccccn3)c2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16F2N4O6/c1-13-20(22(31)34-16-8-5-14(6-9-16)29(32)33)21(30)28(27-13)15-7-10-19(35-23(24)25)17(12-15)18-4-2-3-11-26-18/h2-12,20,23H,1H3
InChIKeyBTIJSIWIUJZRMS-UHFFFAOYSA-N
XLogP4.20
TPSA124.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343
(4-nitrophenyl) 1-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 155721587
(4-nitrophenyl) 1-(4-cyanophenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 162719478
(4-nitrophenyl) 1-(4-cyclopentyloxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282358
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721609
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide;ethane;methanol;molecular hydrogen
CID 155721608
(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
CID 4812944
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303763
4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
CID 167611267

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate (CID 167650789) is (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is CC1=NN(c2ccc(OC(F)F)c(-c3ccccn3)c2)C(=O)C1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
The InChIKey is BTIJSIWIUJZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O6/c1-13-20(22(31)34-16-8-5-14(6-9-16)29(32)33)21(30)28(27-13)15-7-10-19(35-23(24)25)17(12-15)18-4-2-3-11-26-18/h2-12,20,23H,1H3.
What are the key properties of (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate?
(4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate has a molecular weight of 482.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 167650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).