ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate

C14H14N4O5 — CID 12798368

IUPACethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C(=O)c2ccccc2[N+](=O)[O-])c1N
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)11-8(2)16-17(12(11)15)13(19)9-6-4-5-7-10(9)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyBYCKBHPTMYLXKP-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.55
Rot. Bonds4

About ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate (PubChem CID 12798368) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
PubChem CID12798368
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C(=O)c2ccccc2[N+](=O)[O-])c1N
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)11-8(2)16-17(12(11)15)13(19)9-6-4-5-7-10(9)18(21)22/h4-7H,3,15H2,1-2H3
InChIKeyBYCKBHPTMYLXKP-UHFFFAOYSA-N
XLogP1.55
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate (CID 12798368) is ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C(=O)c2ccccc2[N+](=O)[O-])c1N.
What is the InChIKey of ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
The InChIKey is BYCKBHPTMYLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-3-23-14(20)11-8(2)16-17(12(11)15)13(19)9-6-4-5-7-10(9)18(21)22/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 12798368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).