5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole

C11H16N2O4 — CID 18336840

IUPAC5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
SMILESCO[C@@H]1O[C@H](c2ccn[nH]2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16N2O4/c1-11(2)16-8-7(6-4-5-12-13-6)15-10(14-3)9(8)17-11/h4-5,7-10H,1-3H3,(H,12,13)/t7-,8-,9-,10-/m1/s1
InChIKeyCPOMNSXJYLAMFD-ZYUZMQFOSA-N
MW240.26 g/mol
LogP0.97
Rot. Bonds2

About 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole

5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole (PubChem CID 18336840) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
PubChem CID18336840
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
SMILESCO[C@@H]1O[C@H](c2ccn[nH]2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H16N2O4/c1-11(2)16-8-7(6-4-5-12-13-6)15-10(14-3)9(8)17-11/h4-5,7-10H,1-3H3,(H,12,13)/t7-,8-,9-,10-/m1/s1
InChIKeyCPOMNSXJYLAMFD-ZYUZMQFOSA-N
XLogP0.97
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole?
The IUPAC name of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole (CID 18336840) is 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole?
The canonical SMILES for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole is CO[C@@H]1O[C@H](c2ccn[nH]2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole?
The InChIKey is CPOMNSXJYLAMFD-ZYUZMQFOSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2)16-8-7(6-4-5-12-13-6)15-10(14-3)9(8)17-11/h4-5,7-10H,1-3H3,(H,12,13)/t7-,8-,9-,10-/m1/s1.
What are the key properties of 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole?
5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole has a molecular weight of 240.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole is sourced from PubChem (CID 18336840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).