tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate

C31H32N4O3 — CID 175068465

About tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate (PubChem CID 175068465) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
• PubChem CID: 175068465
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate
• SMILES: Cc1nn(-c2ccccc2)c(COc2ccc(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)cc2)c1C#N
• InChI: InChI=1S/C31H32N4O3/c1-22-28(20-32)29(35(34-22)26-8-6-5-7-9-26)21-37-27-16-14-25(15-17-27)24-12-10-23(11-13-24)18-19-33-30(36)38-31(2,3)4/h5-17H,18-19,21H2,1-4H3,(H,33,36)
• InChIKey: ZWLGEOKUENKFFX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate (CID 175068465) is tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate is Cc1nn(-c2ccccc2)c(COc2ccc(-c3ccc(CCNC(=O)OC(C)(C)C)cc3)cc2)c1C#N.

What is the InChIKey of tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate?

The InChIKey is ZWLGEOKUENKFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-22-28(20-32)29(35(34-22)26-8-6-5-7-9-26)21-37-27-16-14-25(15-17-27)24-12-10-23(11-13-24)18-19-33-30(36)38-31(2,3)4/h5-17H,18-19,21H2,1-4H3,(H,33,36).

What are the key properties of tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 175068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).