(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate

C17H25N3O4 — CID 91642071

IUPAC(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
SMILESCC1=CC(OC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)CC(C)(C)C1
InChIInChI=1S/C17H25N3O4/c1-11-8-14(10-17(4,5)9-11)24-15(21)6-7-19-13(3)16(20(22)23)12(2)18-19/h8,14H,6-7,9-10H2,1-5H3
InChIKeySBSKNEVYPRQREJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.48
Rot. Bonds5

About (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate

(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate (PubChem CID 91642071) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
PubChem CID91642071
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate
SMILESCC1=CC(OC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)CC(C)(C)C1
InChIInChI=1S/C17H25N3O4/c1-11-8-14(10-17(4,5)9-11)24-15(21)6-7-19-13(3)16(20(22)23)12(2)18-19/h8,14H,6-7,9-10H2,1-5H3
InChIKeySBSKNEVYPRQREJ-UHFFFAOYSA-N
XLogP3.48
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The IUPAC name of (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate (CID 91642071) is (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate is CC1=CC(OC(=O)CCn2nc(C)c([N+](=O)[O-])c2C)CC(C)(C)C1.
What is the InChIKey of (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
The InChIKey is SBSKNEVYPRQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-8-14(10-17(4,5)9-11)24-15(21)6-7-19-13(3)16(20(22)23)12(2)18-19/h8,14H,6-7,9-10H2,1-5H3.
What are the key properties of (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate?
(3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate has a molecular weight of 335.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethylcyclohex-2-en-1-yl) 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 91642071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).