2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide

C16H20N4O3 — CID 2235553

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-10(2)13-5-7-14(8-6-13)17-15(21)9-19-12(4)16(20(22)23)11(3)18-19/h5-8,10H,9H2,1-4H3,(H,17,21)
InChIKeySLQJJTHJRGGFCR-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.17
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2235553) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2235553
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-10(2)13-5-7-14(8-6-13)17-15(21)9-19-12(4)16(20(22)23)11(3)18-19/h5-8,10H,9H2,1-4H3,(H,17,21)
InChIKeySLQJJTHJRGGFCR-UHFFFAOYSA-N
XLogP3.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 2235553) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide is Cc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is SLQJJTHJRGGFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)13-5-7-14(8-6-13)17-15(21)9-19-12(4)16(20(22)23)11(3)18-19/h5-8,10H,9H2,1-4H3,(H,17,21).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2235553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).