1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea

C26H31FN4O3 — CID 93136212

About 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 93136212) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
• PubChem CID: 93136212
• Molecular Formula: C26H31FN4O3
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1
• InChI: InChI=1S/C26H31FN4O3/c1-18(2)28-26(32)31(16-20-12-9-15-33-20)17-21-24(19-10-5-4-6-11-19)29-30(3)25(21)34-23-14-8-7-13-22(23)27/h4-8,10-11,13-14,18,20H,9,12,15-17H2,1-3H3,(H,28,32)/t20-/m0/s1
• InChIKey: JEUQOHDKQNATDP-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?

The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 93136212) is 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1.

What is the InChIKey of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?

The InChIKey is JEUQOHDKQNATDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-18(2)28-26(32)31(16-20-12-9-15-33-20)17-21-24(19-10-5-4-6-11-19)29-30(3)25(21)34-23-14-8-7-13-22(23)27/h4-8,10-11,13-14,18,20H,9,12,15-17H2,1-3H3,(H,28,32)/t20-/m0/s1.

What are the key properties of 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea?

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 466.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 93136212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).