ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate

C15H16N4O6 — CID 19267039

IUPACethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)nn1C
InChIInChI=1S/C15H16N4O6/c1-4-25-15(21)12-8-11(17-18(12)2)14(20)16-10-6-5-9(19(22)23)7-13(10)24-3/h5-8H,4H2,1-3H3,(H,16,20)
InChIKeySIKUXXGLKUEPQO-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.77
Rot. Bonds6

About ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267039) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267039
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Nameethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)nn1C
InChIInChI=1S/C15H16N4O6/c1-4-25-15(21)12-8-11(17-18(12)2)14(20)16-10-6-5-9(19(22)23)7-13(10)24-3/h5-8H,4H2,1-3H3,(H,16,20)
InChIKeySIKUXXGLKUEPQO-UHFFFAOYSA-N
XLogP1.77
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267089
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
4-iodo-N-(2-methoxy-4-nitrophenyl)-1-methylpyrazole-3-carboxamide
CID 19261946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 60651141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267039) is ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)nn1C.
What is the InChIKey of ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is SIKUXXGLKUEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-4-25-15(21)12-8-11(17-18(12)2)14(20)16-10-6-5-9(19(22)23)7-13(10)24-3/h5-8H,4H2,1-3H3,(H,16,20).
What are the key properties of ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).