N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide

C14H15ClN4O3 — CID 16877074

IUPACN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1nn(CCNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C14H15ClN4O3/c1-9-13(15)10(2)18(17-9)7-6-16-14(20)11-4-3-5-12(8-11)19(21)22/h3-5,8H,6-7H2,1-2H3,(H,16,20)
InChIKeyOATRLQIPRDGHTR-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.49
Rot. Bonds5

About N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 16877074) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide
PubChem CID16877074
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC NameN-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1nn(CCNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C14H15ClN4O3/c1-9-13(15)10(2)18(17-9)7-6-16-14(20)11-4-3-5-12(8-11)19(21)22/h3-5,8H,6-7H2,1-2H3,(H,16,20)
InChIKeyOATRLQIPRDGHTR-UHFFFAOYSA-N
XLogP2.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide (CID 16877074) is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide is Cc1nn(CCNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is OATRLQIPRDGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9-13(15)10(2)18(17-9)7-6-16-14(20)11-4-3-5-12(8-11)19(21)22/h3-5,8H,6-7H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide?
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 322.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16877074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).