(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

C27H31N3O3 — CID 93218387

About (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (PubChem CID 93218387) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
• PubChem CID: 93218387
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
• SMILES: CC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
• InChI: InChI=1S/C27H31N3O3/c1-4-23(31)17-29(18-25-14-9-15-32-25)19-26-21(3)28-30(22-11-6-5-7-12-22)27(26)33-24-13-8-10-20(2)16-24/h5-16,23,31H,4,17-19H2,1-3H3/t23-/m0/s1
• InChIKey: RTGUELRQILHSAN-QHCPKHFHSA-N
• XLogP: 5.65
• TPSA: 63.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The IUPAC name of (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (CID 93218387) is (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.

What is the SMILES notation for (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The canonical SMILES for (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is CC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1.

What is the InChIKey of (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

The InChIKey is RTGUELRQILHSAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-23(31)17-29(18-25-14-9-15-32-25)19-26-21(3)28-30(22-11-6-5-7-12-22)27(26)33-24-13-8-10-20(2)16-24/h5-16,23,31H,4,17-19H2,1-3H3/t23-/m0/s1.

What are the key properties of (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?

(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol has a molecular weight of 445.56 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 93218387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).