ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate

C16H22N2O3 — CID 164669727

IUPACethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1C(=O)n1nc(C)cc1C
InChIInChI=1S/C16H22N2O3/c1-5-21-16(20)14-8-10(2)6-7-13(14)15(19)18-12(4)9-11(3)17-18/h6,9,13-14H,5,7-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyXAVGQMWNPBNDMR-KBPBESRZSA-N
MW290.36 g/mol
LogP2.68
Rot. Bonds3

About ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate (PubChem CID 164669727) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
PubChem CID164669727
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1C(=O)n1nc(C)cc1C
InChIInChI=1S/C16H22N2O3/c1-5-21-16(20)14-8-10(2)6-7-13(14)15(19)18-12(4)9-11(3)17-18/h6,9,13-14H,5,7-8H2,1-4H3/t13-,14-/m0/s1
InChIKeyXAVGQMWNPBNDMR-KBPBESRZSA-N
XLogP2.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
(3,5-dimethylpyrazol-1-yl)-[6-(4-fluorophenyl)-4-methylcyclohex-3-en-1-yl]methanone
CID 23246520
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22212401
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
1-[4-(3,5-dimethylpyrazole-1-carbonyl)piperidin-1-yl]ethanone
CID 17148680
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
CID 162539816

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate (CID 164669727) is ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC(C)=CC[C@@H]1C(=O)n1nc(C)cc1C.
What is the InChIKey of ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is XAVGQMWNPBNDMR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-21-16(20)14-8-10(2)6-7-13(14)15(19)18-12(4)9-11(3)17-18/h6,9,13-14H,5,7-8H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 164669727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).