3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile

C13H13N5O3 — CID 104717790

IUPAC3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile
SMILESCOCCn1cc(Nc2cccc(C#N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O3/c1-21-6-5-17-9-11(8-15-17)16-12-4-2-3-10(7-14)13(12)18(19)20/h2-4,8-9,16H,5-6H2,1H3
InChIKeyGNPFIOYKBRGYIF-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.05
Rot. Bonds6

About 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile

3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile (PubChem CID 104717790) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile
PubChem CID104717790
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile
SMILESCOCCn1cc(Nc2cccc(C#N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N5O3/c1-21-6-5-17-9-11(8-15-17)16-12-4-2-3-10(7-14)13(12)18(19)20/h2-4,8-9,16H,5-6H2,1H3
InChIKeyGNPFIOYKBRGYIF-UHFFFAOYSA-N
XLogP2.05
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.05
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'}

Analyze 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 104835836
2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carbonitrile
CID 60967015
N-(5-fluoro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 62375922
N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-methyl-3-nitropyridin-2-amine
CID 81139034
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
6-methoxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-nitropyridin-2-amine
CID 115321490
6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carbonitrile
CID 60968027
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914277
5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758890
N-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280045
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile (CID 104717790) is 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile is COCCn1cc(Nc2cccc(C#N)c2[N+](=O)[O-])cn1.
What is the InChIKey of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile?
The InChIKey is GNPFIOYKBRGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-21-6-5-17-9-11(8-15-17)16-12-4-2-3-10(7-14)13(12)18(19)20/h2-4,8-9,16H,5-6H2,1H3.
What are the key properties of 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile?
3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile has a molecular weight of 287.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).