1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea

C24H29ClN6O2 — CID 71237933

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea (PubChem CID 71237933) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea
• PubChem CID: 71237933
• Molecular Formula: C24H29ClN6O2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.20
• IUPAC Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea
• SMILES: CC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CCC(O)C3)nc2)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C24H29ClN6O2/c1-24(2,3)21-12-19(31(29-21)18-6-4-5-16(25)11-18)14-27-23(33)28-17-7-8-22(26-13-17)30-10-9-20(32)15-30/h4-8,11-13,20,32H,9-10,14-15H2,1-3H3,(H2,27,28,33)
• InChIKey: ZEMJOEVVDAVQNJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea (CID 71237933) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(N3CCC(O)C3)nc2)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea?

The InChIKey is ZEMJOEVVDAVQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-24(2,3)21-12-19(31(29-21)18-6-4-5-16(25)11-18)14-27-23(33)28-17-7-8-22(26-13-17)30-10-9-20(32)15-30/h4-8,11-13,20,32H,9-10,14-15H2,1-3H3,(H2,27,28,33).

What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea?

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea has a molecular weight of 468.99 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 71237933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).