N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide

C16H16N6O4 — CID 4916148

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N6O4/c1-11-15(16(24)21(19(11)2)12-6-4-3-5-7-12)18-14(23)10-20-9-13(8-17-20)22(25)26/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyGCBZVZZVTOIVCP-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.23
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4916148) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4916148
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H16N6O4/c1-11-15(16(24)21(19(11)2)12-6-4-3-5-7-12)18-14(23)10-20-9-13(8-17-20)22(25)26/h3-9H,10H2,1-2H3,(H,18,23)
InChIKeyGCBZVZZVTOIVCP-UHFFFAOYSA-N
XLogP1.23
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide (CID 4916148) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide is Cc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is GCBZVZZVTOIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-11-15(16(24)21(19(11)2)12-6-4-3-5-7-12)18-14(23)10-20-9-13(8-17-20)22(25)26/h3-9H,10H2,1-2H3,(H,18,23).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 356.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).