cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C32H30Cl3N3O4 — CID 56961725

About cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 56961725) has the molecular formula C32H30Cl3N3O4 and a molecular weight of 626.97 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 56961725
• Molecular Formula: C32H30Cl3N3O4
• Molecular Weight: 626.97 g/mol
• Exact Mass: 625.13
• IUPAC Name: cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: Cc1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C32H30Cl3N3O4/c1-19-29(37-38(28-16-13-23(34)18-26(28)35)30(19)21-9-11-22(33)12-10-21)31(40)36-27(17-20-7-14-24(39)15-8-20)32(41)42-25-5-3-2-4-6-25/h7-16,18,25,27,39H,2-6,17H2,1H3,(H,36,40)/t27-/m0/s1
• InChIKey: VKCDSHAHXXCIJH-MHZLTWQESA-N
• XLogP: 7.73
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.97
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 56961725) is cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is Cc1c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is VKCDSHAHXXCIJH-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30Cl3N3O4/c1-19-29(37-38(28-16-13-23(34)18-26(28)35)30(19)21-9-11-22(33)12-10-21)31(40)36-27(17-20-7-14-24(39)15-8-20)32(41)42-25-5-3-2-4-6-25/h7-16,18,25,27,39H,2-6,17H2,1H3,(H,36,40)/t27-/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 626.97 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 56961725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).