[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C17H25N3O4 — CID 100850894

IUPAC[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)24-13-8-12-6-7-17(13,5)16(12,3)4/h12-13H,6-9H2,1-5H3/t12-,13+,17-/m1/s1
InChIKeyIKHVUQJTSXZOJF-IIYDPXPESA-N
MW335.40 g/mol
LogP3.17
Rot. Bonds4

About [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 100850894) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID100850894
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)24-13-8-12-6-7-17(13,5)16(12,3)4/h12-13H,6-9H2,1-5H3/t12-,13+,17-/m1/s1
InChIKeyIKHVUQJTSXZOJF-IIYDPXPESA-N
XLogP3.17
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869441
[(1S)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869442
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 136857150
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
CID 91642071

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 100850894) is [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is IKHVUQJTSXZOJF-IIYDPXPESA-N. The full InChI is InChI=1S/C17H25N3O4/c1-10-15(20(22)23)11(2)19(18-10)9-14(21)24-13-8-12-6-7-17(13,5)16(12,3)4/h12-13H,6-9H2,1-5H3/t12-,13+,17-/m1/s1.
What are the key properties of [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 335.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 100850894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).