1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C32H41N7O2 — CID 142337318

About 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 142337318) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 142337318
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1CC(C(C)NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C[C@H]1CCc1ccccc1
• InChI: InChI=1S/C32H41N7O2/c1-23-30(27-20-33-37(3)21-27)36-39(28-13-9-6-10-14-28)31(23)35-32(40)34-24(2)26-19-29(38(22-26)17-18-41-4)16-15-25-11-7-5-8-12-25/h5-14,20-21,24,26,29H,15-19,22H2,1-4H3,(H2,34,35,40)/t24?,26?,29-/m1/s1
• InChIKey: PXTBWPZQQORLGP-LXNFMVHRSA-N
• XLogP: 5.06
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 142337318) is 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(C(C)NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C[C@H]1CCc1ccccc1.

What is the InChIKey of 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is PXTBWPZQQORLGP-LXNFMVHRSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-23-30(27-20-33-37(3)21-27)36-39(28-13-9-6-10-14-28)31(23)35-32(40)34-24(2)26-19-29(38(22-26)17-18-41-4)16-15-25-11-7-5-8-12-25/h5-14,20-21,24,26,29H,15-19,22H2,1-4H3,(H2,34,35,40)/t24?,26?,29-/m1/s1.

What are the key properties of 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 555.73 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(5R)-1-(2-methoxyethyl)-5-(2-phenylethyl)pyrrolidin-3-yl]ethyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 142337318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).