1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C₂₆H₃₂N₆O — CID 140947550

About 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 140947550) has the molecular formula C₂₆H₃₂N₆O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• PubChem CID: 140947550
• Molecular Formula: C₂₆H₃₂N₆O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
• SMILES: CNCCN1CC(NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C26H32N6O/c1-27-15-16-31-17-22(19-9-4-2-5-10-19)24(18-31)28-26(33)29-25-21-13-8-14-23(21)30-32(25)20-11-6-3-7-12-20/h2-7,9-12,22,24,27H,8,13-18H2,1H3,(H2,28,29,33)/t22-,24?/m0/s1
• InChIKey: HUEUMBFFBHDSIE-OWJIYDKWSA-N
• XLogP: 3.17
• TPSA: 74.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The IUPAC name of 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 140947550) is 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

What is the SMILES notation for 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The canonical SMILES for 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is CNCCN1CC(NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccccc2)C1.

What is the InChIKey of 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

The InChIKey is HUEUMBFFBHDSIE-OWJIYDKWSA-N. The full InChI is InChI=1S/C26H32N6O/c1-27-15-16-31-17-22(19-9-4-2-5-10-19)24(18-31)28-26(33)29-25-21-13-8-14-23(21)30-32(25)20-11-6-3-7-12-20/h2-7,9-12,22,24,27H,8,13-18H2,1H3,(H2,28,29,33)/t22-,24?/m0/s1.

What are the key properties of 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?

1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 444.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 140947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140947550 — identifiers, structure, computed properties (public domain)

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