4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

C22H19ClN6O3 — CID 17024003

IUPAC4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1
InChIInChI=1S/C22H19ClN6O3/c1-15-4-2-3-5-18(15)12-27-13-19(10-24-27)25-22(30)17-8-6-16(7-9-17)11-28-14-20(23)21(26-28)29(31)32/h2-10,13-14H,11-12H2,1H3,(H,25,30)
InChIKeyNKZLBAAVSCQWSV-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.30
Rot. Bonds7

About 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 17024003) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID17024003
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC Name4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1
InChIInChI=1S/C22H19ClN6O3/c1-15-4-2-3-5-18(15)12-27-13-19(10-24-27)25-22(30)17-8-6-16(7-9-17)11-28-14-20(23)21(26-28)29(31)32/h2-10,13-14H,11-12H2,1H3,(H,25,30)
InChIKeyNKZLBAAVSCQWSV-UHFFFAOYSA-N
XLogP4.30
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.30
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-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
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-(4-ethoxyphenyl)benzamide
CID 17023932
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19397750
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-ethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280974
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402365
1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 5074181

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 17024003) is 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccccc1Cn1cc(NC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cn1.
What is the InChIKey of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is NKZLBAAVSCQWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-15-4-2-3-5-18(15)12-27-13-19(10-24-27)25-22(30)17-8-6-16(7-9-17)11-28-14-20(23)21(26-28)29(31)32/h2-10,13-14H,11-12H2,1H3,(H,25,30).
What are the key properties of 4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 450.89 g/mol, XLogP of 4.30, 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-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 17024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).