1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol

C29H25Cl3FN3O3 — CID 164803525

About 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol

1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol (PubChem CID 164803525) has the molecular formula C29H25Cl3FN3O3 and a molecular weight of 588.89 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol
• PubChem CID: 164803525
• Molecular Formula: C29H25Cl3FN3O3
• Molecular Weight: 588.89 g/mol
• Exact Mass: 587.09
• IUPAC Name: 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol
• SMILES: COc1ncccc1C1CC(O)(c2ccc(OCc3c(C4CC4)cnn3-c3c(Cl)cc(F)cc3Cl)cc2Cl)C1
• InChI: InChI=1S/C29H25Cl3FN3O3/c1-38-28-20(3-2-8-34-28)17-12-29(37,13-17)22-7-6-19(11-23(22)30)39-15-26-21(16-4-5-16)14-35-36(26)27-24(31)9-18(33)10-25(27)32/h2-3,6-11,14,16-17,37H,4-5,12-13,15H2,1H3
• InChIKey: BOJBEUUPWMWBAT-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.89
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol?

The IUPAC name of 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol (CID 164803525) is 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol.

What is the SMILES notation for 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol?

The canonical SMILES for 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol is COc1ncccc1C1CC(O)(c2ccc(OCc3c(C4CC4)cnn3-c3c(Cl)cc(F)cc3Cl)cc2Cl)C1.

What is the InChIKey of 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol?

The InChIKey is BOJBEUUPWMWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3FN3O3/c1-38-28-20(3-2-8-34-28)17-12-29(37,13-17)22-7-6-19(11-23(22)30)39-15-26-21(16-4-5-16)14-35-36(26)27-24(31)9-18(33)10-25(27)32/h2-3,6-11,14,16-17,37H,4-5,12-13,15H2,1H3.

What are the key properties of 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol?

1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol has a molecular weight of 588.89 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[4-cyclopropyl-1-(2,6-dichloro-4-fluorophenyl)pyrazol-5-yl]methoxy]phenyl]-3-(2-methoxy-3-pyridinyl)cyclobutan-1-ol is sourced from PubChem (CID 164803525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).