2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C17H13ClN6O6 — CID 4564531

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN6O6/c1-10-16(18)17(24(28)29)21-22(10)9-15(25)20-11-5-12(23(26)27)7-14(6-11)30-13-3-2-4-19-8-13/h2-8H,9H2,1H3,(H,20,25)
InChIKeyPVFDMXCZMSAFSC-UHFFFAOYSA-N
MW432.78 g/mol
LogP3.49
Rot. Bonds7

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 4564531) has the molecular formula C17H13ClN6O6 and a molecular weight of 432.78 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
PubChem CID4564531
Molecular FormulaC17H13ClN6O6
Molecular Weight432.78 g/mol
Exact Mass432.06
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN6O6/c1-10-16(18)17(24(28)29)21-22(10)9-15(25)20-11-5-12(23(26)27)7-14(6-11)30-13-3-2-4-19-8-13/h2-8H,9H2,1H3,(H,20,25)
InChIKeyPVFDMXCZMSAFSC-UHFFFAOYSA-N
XLogP3.49
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitro-N-[3-nitro-5-(3-pyridinyloxy)phenyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 3115024
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004782
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860587
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1100794
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860824
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1832261
N-(3-(3-Chlorophenoxy)-5-nitrophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1842587
N-[3-(5-chloropyridin-3-yl)oxy-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 2257411
N-(3-nitro-5-pyridin-3-yloxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 2857823
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-phenoxy-5-(pyridin-3-yloxy)phenyl]acetamide
CID 3099438
2-(5-Methyl-3-nitro-1H-pyrazol-1-YL)-N-[3-nitro-5-(3-pyridyloxy)phenyl]acetamide
CID 3099446
2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 3104815

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 4564531) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
The InChIKey is PVFDMXCZMSAFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O6/c1-10-16(18)17(24(28)29)21-22(10)9-15(25)20-11-5-12(23(26)27)7-14(6-11)30-13-3-2-4-19-8-13/h2-8H,9H2,1H3,(H,20,25).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 432.78 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 4564531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).