1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C29H28F3N5O3 — CID 67184338

About 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 67184338) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 67184338
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(CCOC3CCCCO3)cc2-c2ccncc2)c1
• InChI: InChI=1S/C29H28F3N5O3/c30-29(31,32)22-7-9-23(10-8-22)34-28(38)35-24-5-3-4-21(18-24)27-25(20-11-13-33-14-12-20)19-37(36-27)15-17-40-26-6-1-2-16-39-26/h3-5,7-14,18-19,26H,1-2,6,15-17H2,(H2,34,35,38)
• InChIKey: KLRZANXTRNIOBH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 67184338) is 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(CCOC3CCCCO3)cc2-c2ccncc2)c1.

What is the InChIKey of 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is KLRZANXTRNIOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c30-29(31,32)22-7-9-23(10-8-22)34-28(38)35-24-5-3-4-21(18-24)27-25(20-11-13-33-14-12-20)19-37(36-27)15-17-40-26-6-1-2-16-39-26/h3-5,7-14,18-19,26H,1-2,6,15-17H2,(H2,34,35,38).

What are the key properties of 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 551.57 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67184338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).