(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid

C15H17N3O6 — CID 95657682

IUPAC(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2C)[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H17N3O6/c1-4-24-13(19)11-8-15(3,14(20)21)17(16-11)12-6-5-10(18(22)23)7-9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyCELHCTOOHSRZIU-HNNXBMFYSA-N
MW335.32 g/mol
LogP1.88
Rot. Bonds5

About (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid

(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 95657682) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID95657682
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2C)[C@](C)(C(=O)O)C1
InChIInChI=1S/C15H17N3O6/c1-4-24-13(19)11-8-15(3,14(20)21)17(16-11)12-6-5-10(18(22)23)7-9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyCELHCTOOHSRZIU-HNNXBMFYSA-N
XLogP1.88
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
(3S)-5-ethoxycarbonyl-3-methyl-2-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657464
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134430636
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636

Frequently Asked Questions

What is the IUPAC name of (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid (CID 95657682) is (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2C)[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is CELHCTOOHSRZIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-4-24-13(19)11-8-15(3,14(20)21)17(16-11)12-6-5-10(18(22)23)7-9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid?
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 95657682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).