[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate

C19H21N3O4 — CID 100907311

IUPAC[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
SMILESCC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C19H21N3O4/c1-19(2)15-12(8-9-25-15)16(19)26-18(24)13-10-14(17(20)23)22(21-13)11-6-4-3-5-7-11/h3-7,10,12,15-16H,8-9H2,1-2H3,(H2,20,23)/t12-,15-,16-/m1/s1
InChIKeyXGISFVRHQZNBSH-DAXOMENPSA-N
MW355.39 g/mol
LogP1.94
Rot. Bonds4

About [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate

[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate (PubChem CID 100907311) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
PubChem CID100907311
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate
SMILESCC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C19H21N3O4/c1-19(2)15-12(8-9-25-15)16(19)26-18(24)13-10-14(17(20)23)22(21-13)11-6-4-3-5-7-11/h3-7,10,12,15-16H,8-9H2,1-2H3,(H2,20,23)/t12-,15-,16-/m1/s1
InChIKeyXGISFVRHQZNBSH-DAXOMENPSA-N
XLogP1.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate (CID 100907311) is [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate is CC1(C)[C@@H]2OCC[C@H]2[C@H]1OC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1.
What is the InChIKey of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is XGISFVRHQZNBSH-DAXOMENPSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2)15-12(8-9-25-15)16(19)26-18(24)13-10-14(17(20)23)22(21-13)11-6-4-3-5-7-11/h3-7,10,12,15-16H,8-9H2,1-2H3,(H2,20,23)/t12-,15-,16-/m1/s1.
What are the key properties of [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate?
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 5-carbamoyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 100907311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).