N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

C17H12Cl2N4O3 — CID 19407162

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-14-2-1-3-15(19)13(14)10-22-9-8-16(21-22)20-17(24)11-4-6-12(7-5-11)23(25)26/h1-9H,10H2,(H,20,21,24)
InChIKeyHXTYGNQXEDGBIP-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds5

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 19407162) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID19407162
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-14-2-1-3-15(19)13(14)10-22-9-8-16(21-22)20-17(24)11-4-6-12(7-5-11)23(25)26/h1-9H,10H2,(H,20,21,24)
InChIKeyHXTYGNQXEDGBIP-UHFFFAOYSA-N
XLogP4.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19406942
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19407133
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286561
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (CID 19407162) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is HXTYGNQXEDGBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c18-14-2-1-3-15(19)13(14)10-22-9-8-16(21-22)20-17(24)11-4-6-12(7-5-11)23(25)26/h1-9H,10H2,(H,20,21,24).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 391.21 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 19407162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).