N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C20H26N6O3 — CID 24521102

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O3/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-21)22-18(27)11-24-15(4)19(26(28)29)13(2)23-24/h16H,5-9,11H2,1-4H3,(H,22,27)
InChIKeyXSKVBXQZKPLCEK-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.84
Rot. Bonds5

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 24521102) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID24521102
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26N6O3/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-21)22-18(27)11-24-15(4)19(26(28)29)13(2)23-24/h16H,5-9,11H2,1-4H3,(H,22,27)
InChIKeyXSKVBXQZKPLCEK-UHFFFAOYSA-N
XLogP3.84
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.84
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 24521102) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is XSKVBXQZKPLCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12-14(3)25(16-8-6-5-7-9-16)20(17(12)10-21)22-18(27)11-24-15(4)19(26(28)29)13(2)23-24/h16H,5-9,11H2,1-4H3,(H,22,27).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 398.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 24521102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).