4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide

C21H16Cl2N6O3 — CID 17024025

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H16Cl2N6O3/c22-17-3-1-2-15(8-17)11-27-12-18(9-24-27)25-21(30)16-6-4-14(5-7-16)10-28-13-19(23)20(26-28)29(31)32/h1-9,12-13H,10-11H2,(H,25,30)
InChIKeyJDTDAKQNPLUAGV-UHFFFAOYSA-N
MW471.30 g/mol
LogP4.64
Rot. Bonds7

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 17024025) has the molecular formula C21H16Cl2N6O3 and a molecular weight of 471.30 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID17024025
Molecular FormulaC21H16Cl2N6O3
Molecular Weight471.30 g/mol
Exact Mass470.07
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C21H16Cl2N6O3/c22-17-3-1-2-15(8-17)11-27-12-18(9-24-27)25-21(30)16-6-4-14(5-7-16)10-28-13-19(23)20(26-28)29(31)32/h1-9,12-13H,10-11H2,(H,25,30)
InChIKeyJDTDAKQNPLUAGV-UHFFFAOYSA-N
XLogP4.64
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.64
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'}

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Related Compounds

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 17024003
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-chloro-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263418
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 19338284
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 17023932
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19276879
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide (CID 17024025) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is JDTDAKQNPLUAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O3/c22-17-3-1-2-15(8-17)11-27-12-18(9-24-27)25-21(30)16-6-4-14(5-7-16)10-28-13-19(23)20(26-28)29(31)32/h1-9,12-13H,10-11H2,(H,25,30).
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 471.30 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 17024025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).