ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate

C14H14N4O5 — CID 2079427

IUPACethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)11-8-15-17(2)12(11)16-13(19)9-4-6-10(7-5-9)18(21)22/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyOALOHDPNQBFHDE-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.76
Rot. Bonds5

About ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate (PubChem CID 2079427) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate
PubChem CID2079427
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)11-8-15-17(2)12(11)16-13(19)9-4-6-10(7-5-9)18(21)22/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyOALOHDPNQBFHDE-UHFFFAOYSA-N
XLogP1.76
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate (CID 2079427) is ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate?
The InChIKey is OALOHDPNQBFHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-3-23-14(20)11-8-15-17(2)12(11)16-13(19)9-4-6-10(7-5-9)18(21)22/h4-8H,3H2,1-2H3,(H,16,19).
What are the key properties of ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(4-nitrobenzoyl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 2079427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).