5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole

C27H28Cl2N4O2 — CID 175945168

About 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole

5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole (PubChem CID 175945168) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
• PubChem CID: 175945168
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
• SMILES: Clc1cncc(Cl)c1-c1noc(C2CC2)c1/C=C/C1CC2(C1)CC(COc1ccnn1C1CC1)C2
• InChI: InChI=1S/C27H28Cl2N4O2/c28-21-13-30-14-22(29)24(21)25-20(26(35-32-25)18-2-3-18)6-1-16-9-27(10-16)11-17(12-27)15-34-23-7-8-31-33(23)19-4-5-19/h1,6-8,13-14,16-19H,2-5,9-12,15H2/b6-1+
• InChIKey: NDJUSTFLHICPQU-LZCJLJQNSA-N
• XLogP: 7.35
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole (CID 175945168) is 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole is Clc1cncc(Cl)c1-c1noc(C2CC2)c1/C=C/C1CC2(C1)CC(COc1ccnn1C1CC1)C2.

What is the InChIKey of 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The InChIKey is NDJUSTFLHICPQU-LZCJLJQNSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c28-21-13-30-14-22(29)24(21)25-20(26(35-32-25)18-2-3-18)6-1-16-9-27(10-16)11-17(12-27)15-34-23-7-8-31-33(23)19-4-5-19/h1,6-8,13-14,16-19H,2-5,9-12,15H2/b6-1+.

What are the key properties of 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole has a molecular weight of 511.45 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole is sourced from PubChem (CID 175945168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).