tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

C28H32ClFN2O3 — CID 129080617

About tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate

tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 129080617) has the molecular formula C28H32ClFN2O3 and a molecular weight of 499.03 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 129080617
• Molecular Formula: C28H32ClFN2O3
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.21
• IUPAC Name: tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(F)C3)CC1
• InChI: InChI=1S/C28H32ClFN2O3/c1-28(2,3)35-27(34)18-11-9-17(10-12-18)25-21-14-13-19(30)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)29/h4-6,9,16,18-19H,7-8,10-15H2,1-3H3
• InChIKey: UTDKIDXDBPSRHC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 129080617) is tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(F)C3)CC1.

What is the InChIKey of tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is UTDKIDXDBPSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O3/c1-28(2,3)35-27(34)18-11-9-17(10-12-18)25-21-14-13-19(30)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)29/h4-6,9,16,18-19H,7-8,10-15H2,1-3H3.

What are the key properties of tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate?

tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 499.03 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129080617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).