N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide

C14H15ClN4O4 — CID 19330272

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCn2cc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O4/c1-23-13-4-3-10(7-12(13)19(21)22)14(20)16-5-2-6-18-9-11(15)8-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,16,20)
InChIKeyXRAOEGMXHHLSIO-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.27
Rot. Bonds7

About N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide

N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide (PubChem CID 19330272) has the molecular formula C14H15ClN4O4 and a molecular weight of 338.75 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
PubChem CID19330272
Molecular FormulaC14H15ClN4O4
Molecular Weight338.75 g/mol
Exact Mass338.08
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCn2cc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O4/c1-23-13-4-3-10(7-12(13)19(21)22)14(20)16-5-2-6-18-9-11(15)8-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,16,20)
InChIKeyXRAOEGMXHHLSIO-UHFFFAOYSA-N
XLogP2.27
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-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

Related Compounds

N-[2-(4-chloropyrazol-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 19283384
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4-dimethylbenzamide
CID 19283527
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide (CID 19330272) is N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCCn2cc(Cl)cn2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is XRAOEGMXHHLSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4/c1-23-13-4-3-10(7-12(13)19(21)22)14(20)16-5-2-6-18-9-11(15)8-17-18/h3-4,7-9H,2,5-6H2,1H3,(H,16,20).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 338.75 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 19330272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).