N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide

C15H24N4O3 — CID 94609543

IUPACN-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C15H24N4O3/c1-10(2)12-5-4-11(3)8-13(12)16-15(20)9-18-7-6-14(17-18)19(21)22/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,16,20)/t11-,12+,13-/m1/s1
InChIKeyPBBVVCXTRBPIGO-FRRDWIJNSA-N
MW308.38 g/mol
LogP2.37
Rot. Bonds5

About N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 94609543) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID94609543
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC NameN-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C15H24N4O3/c1-10(2)12-5-4-11(3)8-13(12)16-15(20)9-18-7-6-14(17-18)19(21)22/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,16,20)/t11-,12+,13-/m1/s1
InChIKeyPBBVVCXTRBPIGO-FRRDWIJNSA-N
XLogP2.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.37
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-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 94609543) is N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is PBBVVCXTRBPIGO-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10(2)12-5-4-11(3)8-13(12)16-15(20)9-18-7-6-14(17-18)19(21)22/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,16,20)/t11-,12+,13-/m1/s1.
What are the key properties of N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 308.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 94609543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).