2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide

C17H18N6O3 — CID 997550

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccc(-n3cccn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)18-10-14-4-6-15(7-5-14)21-9-3-8-19-21/h3-9H,10-11H2,1-2H3,(H,18,24)
InChIKeyKPODHMIQZCJGEW-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.91
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide (PubChem CID 997550) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
PubChem CID997550
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
SMILESCc1nn(CC(=O)NCc2ccc(-n3cccn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)18-10-14-4-6-15(7-5-14)21-9-3-8-19-21/h3-9H,10-11H2,1-2H3,(H,18,24)
InChIKeyKPODHMIQZCJGEW-UHFFFAOYSA-N
XLogP1.91
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide (CID 997550) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide is Cc1nn(CC(=O)NCc2ccc(-n3cccn3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
The InChIKey is KPODHMIQZCJGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12-17(23(25)26)13(2)22(20-12)11-16(24)18-10-14-4-6-15(7-5-14)21-9-3-8-19-21/h3-9H,10-11H2,1-2H3,(H,18,24).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide has a molecular weight of 354.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 997550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).