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

C17H15N5O5 — CID 54432090

IUPACethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H15N5O5/c1-2-26-17(23)19-18-10-12-11-21(13-6-4-3-5-7-13)20-16(12)14-8-9-15(27-14)22(24)25/h3-11H,2H2,1H3,(H,19,23)
InChIKeyWIEFWGREYKJINA-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.12
Rot. Bonds6

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

ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate (PubChem CID 54432090) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
PubChem CID54432090
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Nameethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H15N5O5/c1-2-26-17(23)19-18-10-12-11-21(13-6-4-3-5-7-13)20-16(12)14-8-9-15(27-14)22(24)25/h3-11H,2H2,1H3,(H,19,23)
InChIKeyWIEFWGREYKJINA-UHFFFAOYSA-N
XLogP3.12
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.12
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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Related Compounds

ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54142752
ethyl N-[[1-ethyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54485397
ethyl N-[[1-(3-methylbutyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54388734
ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
N-butyl-3-(5-nitrofuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 54484761
N-[[1-(4-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-3-amine
CID 54532589
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075461
N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3601951
N-[[1-methyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 54116417
N-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126395714
N-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9023528

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate (CID 54432090) is ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate is CCOC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
The InChIKey is WIEFWGREYKJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-2-26-17(23)19-18-10-12-11-21(13-6-4-3-5-7-13)20-16(12)14-8-9-15(27-14)22(24)25/h3-11H,2H2,1H3,(H,19,23).
What are the key properties of ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate?
ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate has a molecular weight of 369.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(5-nitrofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate is sourced from PubChem (CID 54432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).