1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea

C29H37N5O5 — CID 93131842

About 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93131842) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93131842
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H37N5O5/c1-4-30-29(36)33(10-9-32-11-13-37-14-12-32)18-28(35)34-25(23-7-8-26-27(16-23)39-19-38-26)17-24(31-34)22-6-5-20(2)21(3)15-22/h5-8,15-16,25H,4,9-14,17-19H2,1-3H3,(H,30,36)/t25-/m0/s1
• InChIKey: PYSCLTOHGBEFOB-VWLOTQADSA-N
• XLogP: 3.07
• TPSA: 95.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea (CID 93131842) is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea is CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is PYSCLTOHGBEFOB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-4-30-29(36)33(10-9-32-11-13-37-14-12-32)18-28(35)34-25(23-7-8-26-27(16-23)39-19-38-26)17-24(31-34)22-6-5-20(2)21(3)15-22/h5-8,15-16,25H,4,9-14,17-19H2,1-3H3,(H,30,36)/t25-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea?

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 535.65 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93131842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).