1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole

C12H18N2O3 — CID 122522322

IUPAC1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole
SMILESC[C@@H]1O[C@H](Cn2cccn2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18N2O3/c1-8-10-11(17-12(2,3)16-10)9(15-8)7-14-6-4-5-13-14/h4-6,8-11H,7H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyZNSQRQUKXSMZII-ZRUFSTJUSA-N
MW238.29 g/mol
LogP1.19
Rot. Bonds2

About 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole

1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole (PubChem CID 122522322) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole
PubChem CID122522322
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole
SMILESC[C@@H]1O[C@H](Cn2cccn2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18N2O3/c1-8-10-11(17-12(2,3)16-10)9(15-8)7-14-6-4-5-13-14/h4-6,8-11H,7H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyZNSQRQUKXSMZII-ZRUFSTJUSA-N
XLogP1.19
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole with MolForge

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Related Compounds

(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrazole
CID 145143851
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride
CID 67925225
N,N,N'-tris(pyridin-2-ylmethyl)-N'-[[1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]ethane-1,2-diamine
CID 134275016
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 54253937
2-nitro-1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]imidazole
CID 54769193
2,6-dimethyl-4-(2-pyrazol-1-ylethyl)morpholine
CID 172900914
1-ethylpyrazole;propane
CID 142296683
tert-butyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 134608089

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole?
The IUPAC name of 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole (CID 122522322) is 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole?
The canonical SMILES for 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole is C[C@@H]1O[C@H](Cn2cccn2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole?
The InChIKey is ZNSQRQUKXSMZII-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-10-11(17-12(2,3)16-10)9(15-8)7-14-6-4-5-13-14/h4-6,8-11H,7H2,1-3H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole?
1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole has a molecular weight of 238.29 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]pyrazole is sourced from PubChem (CID 122522322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).