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

C25H32N4O3 — CID 93132902

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

1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea (PubChem CID 93132902) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-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-methyl-3-propan-2-ylurea
• PubChem CID: 93132902
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
• SMILES: COc1ccccc1[C@@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(C)C(=O)NC(C)C
• InChI: InChI=1S/C25H32N4O3/c1-16(2)26-25(31)28(5)15-24(30)29-22(20-9-7-8-10-23(20)32-6)14-21(27-29)19-12-11-17(3)18(4)13-19/h7-13,16,22H,14-15H2,1-6H3,(H,26,31)/t22-/m0/s1
• InChIKey: BJJRGEWRVNOTSN-QFIPXVFZSA-N
• XLogP: 4.04
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methyl-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-methyl-3-propan-2-ylurea (CID 93132902) is 1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-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-methyl-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-methyl-3-propan-2-ylurea is COc1ccccc1[C@@H]1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(C)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-methyl-3-propan-2-ylurea?

The InChIKey is BJJRGEWRVNOTSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16(2)26-25(31)28(5)15-24(30)29-22(20-9-7-8-10-23(20)32-6)14-21(27-29)19-12-11-17(3)18(4)13-19/h7-13,16,22H,14-15H2,1-6H3,(H,26,31)/t22-/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-methyl-3-propan-2-ylurea?

1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 436.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-methyl-3-propan-2-ylurea is sourced from PubChem (CID 93132902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).