3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea

C28H30F3N5O3 — CID 44560382

About 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea

3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea (PubChem CID 44560382) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea
• PubChem CID: 44560382
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea
• SMILES: CCNC(=O)N(C)CC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
• InChI: InChI=1S/C28H30F3N5O3/c1-4-32-26(38)34(2)17-27(14-15-27)18-5-7-19(8-6-18)35-16-13-22-23(25(35)37)36(33-24(22)28(29,30)31)20-9-11-21(39-3)12-10-20/h5-12H,4,13-17H2,1-3H3,(H,32,38)
• InChIKey: BNTZMVGQEVCLQG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea?

The IUPAC name of 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea (CID 44560382) is 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea.

What is the SMILES notation for 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea?

The canonical SMILES for 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea is CCNC(=O)N(C)CC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1.

What is the InChIKey of 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea?

The InChIKey is BNTZMVGQEVCLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-4-32-26(38)34(2)17-27(14-15-27)18-5-7-19(8-6-18)35-16-13-22-23(25(35)37)36(33-24(22)28(29,30)31)20-9-11-21(39-3)12-10-20/h5-12H,4,13-17H2,1-3H3,(H,32,38).

What are the key properties of 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea?

3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea has a molecular weight of 541.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]methyl]-1-methylurea is sourced from PubChem (CID 44560382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).