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

C30H41N5O4 — CID 93132908

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

1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 93132908) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 93132908
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: COc1ccccc1[C@@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)C
• InChI: InChI=1S/C30H41N5O4/c1-21(2)31-30(37)34(13-12-33-14-16-39-17-15-33)20-29(36)35-27(25-8-6-7-9-28(25)38-5)19-26(32-35)24-11-10-22(3)23(4)18-24/h6-11,18,21,27H,12-17,19-20H2,1-5H3,(H,31,37)/t27-/m0/s1
• InChIKey: CTZHABLCSSFGRD-MHZLTWQESA-N
• XLogP: 3.74
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 93132908) is 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-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)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is COc1ccccc1[C@@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)C.

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

The InChIKey is CTZHABLCSSFGRD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H41N5O4/c1-21(2)31-30(37)34(13-12-33-14-16-39-17-15-33)20-29(36)35-27(25-8-6-7-9-28(25)38-5)19-26(32-35)24-11-10-22(3)23(4)18-24/h6-11,18,21,27H,12-17,19-20H2,1-5H3,(H,31,37)/t27-/m0/s1.

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

1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 535.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93132908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).