[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

C22H30N4O2 — CID 99785071

IUPAC[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCC1=C[C@H](OC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)CC(C)(C)C1
InChIInChI=1S/C22H30N4O2/c1-13-8-18(12-22(6,7)11-13)28-20(27)10-19-16(4)25-26(17(19)5)21-23-14(2)9-15(3)24-21/h8-9,18H,10-12H2,1-7H3/t18-/m0/s1
InChIKeyTYUUJSYFSALDDW-SFHVURJKSA-N
MW382.51 g/mol
LogP4.12
Rot. Bonds4

About [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 99785071) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID99785071
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCC1=C[C@H](OC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)CC(C)(C)C1
InChIInChI=1S/C22H30N4O2/c1-13-8-18(12-22(6,7)11-13)28-20(27)10-19-16(4)25-26(17(19)5)21-23-14(2)9-15(3)24-21/h8-9,18H,10-12H2,1-7H3/t18-/m0/s1
InChIKeyTYUUJSYFSALDDW-SFHVURJKSA-N
XLogP4.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (CID 99785071) is [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is CC1=C[C@H](OC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)CC(C)(C)C1.
What is the InChIKey of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is TYUUJSYFSALDDW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-13-8-18(12-22(6,7)11-13)28-20(27)10-19-16(4)25-26(17(19)5)21-23-14(2)9-15(3)24-21/h8-9,18H,10-12H2,1-7H3/t18-/m0/s1.
What are the key properties of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 382.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 99785071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).