ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate

C14H15N3O5 — CID 11335734

IUPACethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(OC)nn(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-4-22-14(18)11-12(16(2)15-13(11)21-3)9-6-5-7-10(8-9)17(19)20/h5-8H,4H2,1-3H3
InChIKeyAKOSKJBUIGDDJI-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.18
Rot. Bonds5

About ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate

ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 11335734) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
PubChem CID11335734
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(OC)nn(C)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-4-22-14(18)11-12(16(2)15-13(11)21-3)9-6-5-7-10(8-9)17(19)20/h5-8H,4H2,1-3H3
InChIKeyAKOSKJBUIGDDJI-UHFFFAOYSA-N
XLogP2.18
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
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

ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate (CID 11335734) is ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(OC)nn(C)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is AKOSKJBUIGDDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-4-22-14(18)11-12(16(2)15-13(11)21-3)9-6-5-7-10(8-9)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 11335734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).