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

C25H31ClN4O3 — CID 93129308

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

1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (PubChem CID 93129308) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
• PubChem CID: 93129308
• Molecular Formula: C25H31ClN4O3
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
• SMILES: COCCN(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(C)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C25H31ClN4O3/c1-17(2)27-25(32)29(13-14-33-4)16-24(31)30-23(19-11-9-18(3)10-12-19)15-22(28-30)20-7-5-6-8-21(20)26/h5-12,17,23H,13-16H2,1-4H3,(H,27,32)/t23-/m0/s1
• InChIKey: FKAGUEOIFPHEHQ-QHCPKHFHSA-N
• XLogP: 4.39
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (CID 93129308) is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-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-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is COCCN(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(C)cc1)C(=O)NC(C)C.

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

The InChIKey is FKAGUEOIFPHEHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-17(2)27-25(32)29(13-14-33-4)16-24(31)30-23(19-11-9-18(3)10-12-19)15-22(28-30)20-7-5-6-8-21(20)26/h5-12,17,23H,13-16H2,1-4H3,(H,27,32)/t23-/m0/s1.

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

1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea has a molecular weight of 471.00 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93129308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).