1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea

C25H31FN4O4 — CID 93132796

About 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea

1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (PubChem CID 93132796) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
• PubChem CID: 93132796
• Molecular Formula: C25H31FN4O4
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.23
• IUPAC Name: 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
• SMILES: COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1OC)C(=O)NC(C)C
• InChI: InChI=1S/C25H31FN4O4/c1-17(2)27-25(32)29(13-14-33-3)16-24(31)30-22(19-10-6-8-12-23(19)34-4)15-21(28-30)18-9-5-7-11-20(18)26/h5-12,17,22H,13-16H2,1-4H3,(H,27,32)/t22-/m0/s1
• InChIKey: NQXXALDYJCDBTN-QFIPXVFZSA-N
• XLogP: 3.58
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?

The IUPAC name of 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (CID 93132796) is 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.

What is the SMILES notation for 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1OC)C(=O)NC(C)C.

What is the InChIKey of 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?

The InChIKey is NQXXALDYJCDBTN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-17(2)27-25(32)29(13-14-33-3)16-24(31)30-22(19-10-6-8-12-23(19)34-4)15-21(28-30)18-9-5-7-11-20(18)26/h5-12,17,22H,13-16H2,1-4H3,(H,27,32)/t22-/m0/s1.

What are the key properties of 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?

1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea has a molecular weight of 470.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93132796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).