ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate

C14H14N4O5 — CID 16962876

IUPACethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)10-6-9(7-11(8-10)18(21)22)13(19)15-12-4-5-17(2)16-12/h4-8H,3H2,1-2H3,(H,15,16,19)
InChIKeyPOIIBGVUTKGOOG-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.76
Rot. Bonds5

About ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 16962876) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
PubChem CID16962876
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c1-3-23-14(20)10-6-9(7-11(8-10)18(21)22)13(19)15-12-4-5-17(2)16-12/h4-8H,3H2,1-2H3,(H,15,16,19)
InChIKeyPOIIBGVUTKGOOG-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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Related Compounds

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate (CID 16962876) is ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccn(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is POIIBGVUTKGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-3-23-14(20)10-6-9(7-11(8-10)18(21)22)13(19)15-12-4-5-17(2)16-12/h4-8H,3H2,1-2H3,(H,15,16,19).
What are the key properties of ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate 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 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 16962876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).