[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C32H37ClN4O3 — CID 19331616

About [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331616) has the molecular formula C32H37ClN4O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19331616
• Molecular Formula: C32H37ClN4O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.26
• IUPAC Name: [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4c(C)nn(-c5ccccc5)c4C)CC3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C32H37ClN4O3/c1-21(2)27-18-29(33)22(3)17-31(27)39-20-26-11-12-30(40-26)32(38)36-15-13-35(14-16-36)19-28-23(4)34-37(24(28)5)25-9-7-6-8-10-25/h6-12,17-18,21H,13-16,19-20H2,1-5H3
• InChIKey: JPHWIVDWBACLEC-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 63.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331616) is [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4c(C)nn(-c5ccccc5)c4C)CC3)o2)c(C(C)C)cc1Cl.

What is the InChIKey of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is JPHWIVDWBACLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O3/c1-21(2)27-18-29(33)22(3)17-31(27)39-20-26-11-12-30(40-26)32(38)36-15-13-35(14-16-36)19-28-23(4)34-37(24(28)5)25-9-7-6-8-10-25/h6-12,17-18,21H,13-16,19-20H2,1-5H3.

What are the key properties of [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 561.13 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).