5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole

C12H18N2O — CID 125458325

IUPAC5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole
SMILESC[C@@H]1C[C@H](C)[C@@H]2O[C@@]2(c2ccnn2C)C1
InChIInChI=1S/C12H18N2O/c1-8-6-9(2)11-12(7-8,15-11)10-4-5-13-14(10)3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyRNMHVGCSZYDRSP-LLHIFLOGSA-N
MW206.29 g/mol
LogP2.08
Rot. Bonds1

About 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole

5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole (PubChem CID 125458325) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole
PubChem CID125458325
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole
SMILESC[C@@H]1C[C@H](C)[C@@H]2O[C@@]2(c2ccnn2C)C1
InChIInChI=1S/C12H18N2O/c1-8-6-9(2)11-12(7-8,15-11)10-4-5-13-14(10)3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyRNMHVGCSZYDRSP-LLHIFLOGSA-N
XLogP2.08
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-(2-methylpyrazol-3-yl)cyclopropan-1-ol
CID 79333490
2,3-dimethyl-1-(2-methylpyrazol-3-yl)cyclobutan-1-ol
CID 130725388
1-(2-methylpyrazol-3-yl)-2-azabicyclo[2.1.1]hexane
CID 138040549
5-methyl-1-(2-methylpyrazol-3-yl)-2-propan-2-ylcyclohexan-1-ol
CID 63960927
1-(2-methylpyrazol-3-yl)cyclobutan-1-amine
CID 82594917
3,3,5-trimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-amine
CID 104694448
4-methyl-1-(2-methylpyrazol-3-yl)piperidine
CID 130250395
1-(2-methylpyrazol-3-yl)cycloheptan-1-ol
CID 63961552
2-methyl-3-(2-methylpyrazol-3-yl)thian-3-ol
CID 79951361
(2-methylcyclopropyl)-(2-methylpyrazol-3-yl)methanamine
CID 65422135
3-fluoro-3-(2-methylpyrazol-3-yl)cyclohexan-1-amine
CID 112567552
4-[1-(2-methylpyrazol-3-yl)cyclopropyl]piperidine
CID 83908828

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole?
The IUPAC name of 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole (CID 125458325) is 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole.
What is the SMILES notation for 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole?
The canonical SMILES for 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole is C[C@@H]1C[C@H](C)[C@@H]2O[C@@]2(c2ccnn2C)C1.
What is the InChIKey of 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole?
The InChIKey is RNMHVGCSZYDRSP-LLHIFLOGSA-N. The full InChI is InChI=1S/C12H18N2O/c1-8-6-9(2)11-12(7-8,15-11)10-4-5-13-14(10)3/h4-5,8-9,11H,6-7H2,1-3H3/t8-,9+,11+,12-/m1/s1.
What are the key properties of 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole?
5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole has a molecular weight of 206.29 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R,5S,6S)-3,5-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-methylpyrazole is sourced from PubChem (CID 125458325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).