N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C16H18N4O3 — CID 1225817

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-16(20(22)23)11(2)19(18-10)9-15(21)17-14-7-6-12-4-3-5-13(12)8-14/h6-8H,3-5,9H2,1-2H3,(H,17,21)
InChIKeyYXRPWNXLZHYCCQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.54
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 1225817) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID1225817
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-16(20(22)23)11(2)19(18-10)9-15(21)17-14-7-6-12-4-3-5-13(12)8-14/h6-8H,3-5,9H2,1-2H3,(H,17,21)
InChIKeyYXRPWNXLZHYCCQ-UHFFFAOYSA-N
XLogP2.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.54
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 N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 1225817) is N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is YXRPWNXLZHYCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-16(20(22)23)11(2)19(18-10)9-15(21)17-14-7-6-12-4-3-5-13(12)8-14/h6-8H,3-5,9H2,1-2H3,(H,17,21).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 314.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1225817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).