ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate

C17H14ClN5O5 — CID 54142752

IUPACethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(-c2ccccc2Cl)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H14ClN5O5/c1-2-27-17(24)20-19-9-11-10-22(13-6-4-3-5-12(13)18)21-16(11)14-7-8-15(28-14)23(25)26/h3-10H,2H2,1H3,(H,20,24)
InChIKeyOCFPDCNYXULDJT-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.77
Rot. Bonds6

About ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate

ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate (PubChem CID 54142752) has the molecular formula C17H14ClN5O5 and a molecular weight of 403.78 g/mol. Its IUPAC name is ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
PubChem CID54142752
Molecular FormulaC17H14ClN5O5
Molecular Weight403.78 g/mol
Exact Mass403.07
IUPAC Nameethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(-c2ccccc2Cl)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H14ClN5O5/c1-2-27-17(24)20-19-9-11-10-22(13-6-4-3-5-12(13)18)21-16(11)14-7-8-15(28-14)23(25)26/h3-10H,2H2,1H3,(H,20,24)
InChIKeyOCFPDCNYXULDJT-UHFFFAOYSA-N
XLogP3.77
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate (CID 54142752) is ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate is CCOC(=O)NN=Cc1cn(-c2ccccc2Cl)nc1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is OCFPDCNYXULDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O5/c1-2-27-17(24)20-19-9-11-10-22(13-6-4-3-5-12(13)18)21-16(11)14-7-8-15(28-14)23(25)26/h3-10H,2H2,1H3,(H,20,24).
What are the key properties of ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 403.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 54142752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).