1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C59H70N12O5 — CID 160588992

About 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 160588992) has the molecular formula C59H70N12O5 and a molecular weight of 1027.29 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 160588992
• Molecular Formula: C59H70N12O5
• Molecular Weight: 1027.29 g/mol
• Exact Mass: 1026.56
• IUPAC Name: 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@@H]1C.COCC[C@]1(O)C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H36N6O2.C29H34N6O3/c1-20-23(15-16-38-4)17-26(27(20)22-11-7-5-8-12-22)32-30(37)33-29-21(2)28(24-18-31-35(3)19-24)34-36(29)25-13-9-6-10-14-25;1-20-26(22-18-30-34(2)19-22)33-35(23-12-8-5-9-13-23)27(20)32-28(36)31-25-17-29(37,14-15-38-3)16-24(25)21-10-6-4-7-11-21/h5-14,18-20,23,26-27H,15-17H2,1-4H3,(H2,32,33,37);4-13,18-19,24-25,37H,14-17H2,1-3H3,(H2,31,32,36)/t20-,23-,26-,27+;24-,25+,29+/m10/s1
• InChIKey: RCTLIAVODUEKBM-AAMSPDLISA-N
• XLogP: 9.96
• TPSA: 192.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.29
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 160588992) is 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)[C@@H]1C.COCC[C@]1(O)C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.

What is the InChIKey of 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is RCTLIAVODUEKBM-AAMSPDLISA-N. The full InChI is InChI=1S/C30H36N6O2.C29H34N6O3/c1-20-23(15-16-38-4)17-26(27(20)22-11-7-5-8-12-22)32-30(37)33-29-21(2)28(24-18-31-35(3)19-24)34-36(29)25-13-9-6-10-14-25;1-20-26(22-18-30-34(2)19-22)33-35(23-12-8-5-9-13-23)27(20)32-28(36)31-25-17-29(37,14-15-38-3)16-24(25)21-10-6-4-7-11-21/h5-14,18-20,23,26-27H,15-17H2,1-4H3,(H2,32,33,37);4-13,18-19,24-25,37H,14-17H2,1-3H3,(H2,31,32,36)/t20-,23-,26-,27+;24-,25+,29+/m10/s1.

What are the key properties of 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1027.29 g/mol, XLogP of 9.96, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,4R)-4-hydroxy-4-(2-methoxyethyl)-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[(1R,2S,3R,4S)-4-(2-methoxyethyl)-3-methyl-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 160588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).