methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C28H24Cl3N3O4 — CID 25262556

IUPACmethyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C28H24Cl3N3O4/c1-16-25(27(35)32-23(28(36)38-3)14-17-4-11-21(37-2)12-5-17)33-34(24-13-10-20(30)15-22(24)31)26(16)18-6-8-19(29)9-7-18/h4-13,15,23H,14H2,1-3H3,(H,32,35)
InChIKeyLYYZOMVLPXXMIY-UHFFFAOYSA-N
MW572.88 g/mol
LogP6.33
Rot. Bonds8

About methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 25262556) has the molecular formula C28H24Cl3N3O4 and a molecular weight of 572.88 g/mol. Its IUPAC name is methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID25262556
Molecular FormulaC28H24Cl3N3O4
Molecular Weight572.88 g/mol
Exact Mass571.08
IUPAC Namemethyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C28H24Cl3N3O4/c1-16-25(27(35)32-23(28(36)38-3)14-17-4-11-21(37-2)12-5-17)33-34(24-13-10-20(30)15-22(24)31)26(16)18-6-8-19(29)9-7-18/h4-13,15,23H,14H2,1-3H3,(H,32,35)
InChIKeyLYYZOMVLPXXMIY-UHFFFAOYSA-N
XLogP6.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 25262556) is methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is LYYZOMVLPXXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3N3O4/c1-16-25(27(35)32-23(28(36)38-3)14-17-4-11-21(37-2)12-5-17)33-34(24-13-10-20(30)15-22(24)31)26(16)18-6-8-19(29)9-7-18/h4-13,15,23H,14H2,1-3H3,(H,32,35).
What are the key properties of methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 572.88 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 25262556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).