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

C16H21N5O5 — CID 54388734

IUPACethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(CCC(C)C)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H21N5O5/c1-4-25-16(22)18-17-9-12-10-20(8-7-11(2)3)19-15(12)13-5-6-14(26-13)21(23)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,22)
InChIKeyVFCMTKPHIYERRG-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.18
Rot. Bonds8

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

ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate (PubChem CID 54388734) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
PubChem CID54388734
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(CCC(C)C)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H21N5O5/c1-4-25-16(22)18-17-9-12-10-20(8-7-11(2)3)19-15(12)13-5-6-14(26-13)21(23)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,22)
InChIKeyVFCMTKPHIYERRG-UHFFFAOYSA-N
XLogP3.18
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.18
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-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate (CID 54388734) is ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate is CCOC(=O)NN=Cc1cn(CCC(C)C)nc1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is VFCMTKPHIYERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-4-25-16(22)18-17-9-12-10-20(8-7-11(2)3)19-15(12)13-5-6-14(26-13)21(23)24/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,22).
What are the key properties of ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate?
ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 363.37 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 54388734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).