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

C24H29ClN4O3 — CID 93129306

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

1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea (PubChem CID 93129306) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
• PubChem CID: 93129306
• Molecular Formula: C24H29ClN4O3
• Molecular Weight: 456.97 g/mol
• Exact Mass: 456.19
• IUPAC Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
• SMILES: CCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C24H29ClN4O3/c1-4-26-24(31)28(13-14-32-3)16-23(30)29-22(18-11-9-17(2)10-12-18)15-21(27-29)19-7-5-6-8-20(19)25/h5-12,22H,4,13-16H2,1-3H3,(H,26,31)/t22-/m0/s1
• InChIKey: PVEXGUDVLAEQSY-QFIPXVFZSA-N
• XLogP: 4.00
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.97
LogP ≤ 5	4.00
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]-3-ethyl-1-(2-methoxyethyl)urea?

The IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea (CID 93129306) is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea.

What is the SMILES notation for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea?

The canonical SMILES for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea is CCNC(=O)N(CCOC)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(C)cc1.

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

The InChIKey is PVEXGUDVLAEQSY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-4-26-24(31)28(13-14-32-3)16-23(30)29-22(18-11-9-17(2)10-12-18)15-21(27-29)19-7-5-6-8-20(19)25/h5-12,22H,4,13-16H2,1-3H3,(H,26,31)/t22-/m0/s1.

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

1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea has a molecular weight of 456.97 g/mol, XLogP of 4.00, 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]-3-ethyl-1-(2-methoxyethyl)urea is sourced from PubChem (CID 93129306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).