[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate

C28H23ClFN7O2 — CID 155784047

About [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate (PubChem CID 155784047) has the molecular formula C28H23ClFN7O2 and a molecular weight of 543.99 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
• PubChem CID: 155784047
• Molecular Formula: C28H23ClFN7O2
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.16
• IUPAC Name: [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(c4nn[nH]n4)CC3)cc2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C28H23ClFN7O2/c1-17(22-4-2-3-5-23(22)29)39-27(38)32-25-24(30)16-31-37(25)21-12-8-19(9-13-21)18-6-10-20(11-7-18)28(14-15-28)26-33-35-36-34-26/h2-13,16-17H,14-15H2,1H3,(H,32,38)(H,33,34,35,36)/t17-/m1/s1
• InChIKey: IENGWLNJRSJGCH-QGZVFWFLSA-N
• XLogP: 6.23
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate (CID 155784047) is [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(F)cnn1-c1ccc(-c2ccc(C3(c4nn[nH]n4)CC3)cc2)cc1)c1ccccc1Cl.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate?

The InChIKey is IENGWLNJRSJGCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23ClFN7O2/c1-17(22-4-2-3-5-23(22)29)39-27(38)32-25-24(30)16-31-37(25)21-12-8-19(9-13-21)18-6-10-20(11-7-18)28(14-15-28)26-33-35-36-34-26/h2-13,16-17H,14-15H2,1H3,(H,32,38)(H,33,34,35,36)/t17-/m1/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate?

[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate has a molecular weight of 543.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 155784047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).