1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea

C29H38ClN5O3 — CID 98411012

About 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea

1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (PubChem CID 98411012) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• PubChem CID: 98411012
• Molecular Formula: C29H38ClN5O3
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H38ClN5O3/c1-4-11-31-29(37)34(13-12-33-14-16-38-17-15-33)20-28(36)35-27(24-7-5-6-8-25(24)30)19-26(32-35)23-10-9-21(2)22(3)18-23/h5-10,18,27H,4,11-17,19-20H2,1-3H3,(H,31,37)/t27-/m1/s1
• InChIKey: RYLWWABWTQTZOB-HHHXNRCGSA-N
• XLogP: 4.39
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (CID 98411012) is 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1Cl.

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

The InChIKey is RYLWWABWTQTZOB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-4-11-31-29(37)34(13-12-33-14-16-38-17-15-33)20-28(36)35-27(24-7-5-6-8-25(24)30)19-26(32-35)23-10-9-21(2)22(3)18-23/h5-10,18,27H,4,11-17,19-20H2,1-3H3,(H,31,37)/t27-/m1/s1.

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

1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea has a molecular weight of 540.11 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is sourced from PubChem (CID 98411012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).