1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea

C37H42N6O2 — CID 68827533

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (PubChem CID 68827533) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• PubChem CID: 68827533
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(C(C(=O)c3cccc([C@H](C)C#N)c3)C3CCNCC3)c2)cc1
• InChI: InChI=1S/C37H42N6O2/c1-24-12-14-31(15-13-24)43-33(22-32(42-43)37(3,4)5)41-36(45)40-30-11-7-9-28(21-30)34(26-16-18-39-19-17-26)35(44)29-10-6-8-27(20-29)25(2)23-38/h6-15,20-22,25-26,34,39H,16-19H2,1-5H3,(H2,40,41,45)/t25-,34?/m1/s1
• InChIKey: LPHOYQRREABIGM-HSGLFRJESA-N
• XLogP: 7.72
• TPSA: 111.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (CID 68827533) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(C(C(=O)c3cccc([C@H](C)C#N)c3)C3CCNCC3)c2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The InChIKey is LPHOYQRREABIGM-HSGLFRJESA-N. The full InChI is InChI=1S/C37H42N6O2/c1-24-12-14-31(15-13-24)43-33(22-32(42-43)37(3,4)5)41-36(45)40-30-11-7-9-28(21-30)34(26-16-18-39-19-17-26)35(44)29-10-6-8-27(20-29)25(2)23-38/h6-15,20-22,25-26,34,39H,16-19H2,1-5H3,(H2,40,41,45)/t25-,34?/m1/s1.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea has a molecular weight of 602.78 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-[3-[(1S)-1-cyanoethyl]phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is sourced from PubChem (CID 68827533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).