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

C30H39N5O5 — CID 98296571

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

1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 98296571) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 98296571
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@@H](c3ccc4c(c3)OCO4)C2)cc1C
• InChI: InChI=1S/C30H39N5O5/c1-20(2)31-30(37)34(10-9-33-11-13-38-14-12-33)18-29(36)35-26(24-7-8-27-28(16-24)40-19-39-27)17-25(32-35)23-6-5-21(3)22(4)15-23/h5-8,15-16,20,26H,9-14,17-19H2,1-4H3,(H,31,37)/t26-/m1/s1
• InChIKey: COOFRELSSITVCN-AREMUKBSSA-N
• XLogP: 3.46
• TPSA: 95.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 98296571) is 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@@H](c3ccc4c(c3)OCO4)C2)cc1C.

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

The InChIKey is COOFRELSSITVCN-AREMUKBSSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-20(2)31-30(37)34(10-9-33-11-13-38-14-12-33)18-29(36)35-26(24-7-8-27-28(16-24)40-19-39-27)17-25(32-35)23-6-5-21(3)22(4)15-23/h5-8,15-16,20,26H,9-14,17-19H2,1-4H3,(H,31,37)/t26-/m1/s1.

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

1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 549.67 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 98296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).