ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H27Cl2N3O3 — CID 4136345

IUPACethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C29H27Cl2N3O3/c1-3-37-29(36)25-17(2)32-23-10-7-11-24(35)27(23)26(25)21-16-34(15-19-12-13-20(30)14-22(19)31)33-28(21)18-8-5-4-6-9-18/h4-6,8-9,12-14,16,26,32H,3,7,10-11,15H2,1-2H3
InChIKeyZGWSXKLENUSSGZ-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.44
Rot. Bonds6

About ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4136345) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4136345
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC Nameethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C29H27Cl2N3O3/c1-3-37-29(36)25-17(2)32-23-10-7-11-24(35)27(23)26(25)21-16-34(15-19-12-13-20(30)14-22(19)31)33-28(21)18-8-5-4-6-9-18/h4-6,8-9,12-14,16,26,32H,3,7,10-11,15H2,1-2H3
InChIKeyZGWSXKLENUSSGZ-UHFFFAOYSA-N
XLogP6.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4136345) is ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZGWSXKLENUSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-3-37-29(36)25-17(2)32-23-10-7-11-24(35)27(23)26(25)21-16-34(15-19-12-13-20(30)14-22(19)31)33-28(21)18-8-5-4-6-9-18/h4-6,8-9,12-14,16,26,32H,3,7,10-11,15H2,1-2H3.
What are the key properties of ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 536.46 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4136345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).