3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

C13H11N5O3 — CID 19281842

IUPAC3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H11N5O3/c14-7-10-2-1-3-11(6-10)13(19)15-4-5-17-9-12(8-16-17)18(20)21/h1-3,6,8-9H,4-5H2,(H,15,19)
InChIKeySEQINGXPCPSEGC-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.09
Rot. Bonds5

About 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide

3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19281842) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19281842
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H11N5O3/c14-7-10-2-1-3-11(6-10)13(19)15-4-5-17-9-12(8-16-17)18(20)21/h1-3,6,8-9H,4-5H2,(H,15,19)
InChIKeySEQINGXPCPSEGC-UHFFFAOYSA-N
XLogP1.09
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide 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

3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-phenylbenzamide
CID 19281844
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19574724
3-cyano-N-[2-(2-pyrazol-1-ylethoxy)ethyl]benzamide
CID 122246704
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
5-[2-(4-nitropyrazol-1-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 86794294
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide (CID 19281842) is 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is N#Cc1cccc(C(=O)NCCn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is SEQINGXPCPSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c14-7-10-2-1-3-11(6-10)13(19)15-4-5-17-9-12(8-16-17)18(20)21/h1-3,6,8-9H,4-5H2,(H,15,19).
What are the key properties of 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide?
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 285.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19281842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).