(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

C20H17N3O6 — CID 55500285

IUPAC(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCOc1ccc(OC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12-18(13(2)22(21-12)14-7-5-4-6-8-14)19(24)20(25)29-17-10-9-15(28-3)11-16(17)23(26)27/h4-11H,1-3H3
InChIKeyDSHWVHFAUWQUMG-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.19
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate

(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (PubChem CID 55500285) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
PubChem CID55500285
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
SMILESCOc1ccc(OC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12-18(13(2)22(21-12)14-7-5-4-6-8-14)19(24)20(25)29-17-10-9-15(28-3)11-16(17)23(26)27/h4-11H,1-3H3
InChIKeyDSHWVHFAUWQUMG-UHFFFAOYSA-N
XLogP3.19
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55340547
(2-bromo-3-pyridinyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 60581897
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 29316313
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 33174022
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate (CID 55500285) is (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is COc1ccc(OC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
The InChIKey is DSHWVHFAUWQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-12-18(13(2)22(21-12)14-7-5-4-6-8-14)19(24)20(25)29-17-10-9-15(28-3)11-16(17)23(26)27/h4-11H,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate?
(4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate has a molecular weight of 395.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 55500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).