1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

C27H36N6O5 — CID 93134128

About 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 93134128) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 93134128
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H36N6O5/c1-19(2)28-27(35)32(10-9-31-11-13-36-14-12-31)17-26(34)33-23(16-21(29-33)22-5-4-8-30(22)3)20-6-7-24-25(15-20)38-18-37-24/h4-8,15,19,23H,9-14,16-18H2,1-3H3,(H,28,35)/t23-/m0/s1
• InChIKey: DPTXEOFTWURQLS-QHCPKHFHSA-N
• XLogP: 2.18
• TPSA: 100.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 93134128) is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is DPTXEOFTWURQLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-19(2)28-27(35)32(10-9-31-11-13-36-14-12-31)17-26(34)33-23(16-21(29-33)22-5-4-8-30(22)3)20-6-7-24-25(15-20)38-18-37-24/h4-8,15,19,23H,9-14,16-18H2,1-3H3,(H,28,35)/t23-/m0/s1.

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

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 524.62 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93134128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).