2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid

C28H22Cl3N3O3 — CID 25191596

IUPAC2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESC/C(=C\c1cccc(Cl)c1)c1c(C)c(C(=O)NC(C(=O)O)c2ccccc2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H22Cl3N3O3/c1-16(13-18-7-6-10-20(29)14-18)26-17(2)24(33-34(26)23-12-11-21(30)15-22(23)31)27(35)32-25(28(36)37)19-8-4-3-5-9-19/h3-15,25H,1-2H3,(H,32,35)(H,36,37)/b16-13+
InChIKeyOFWMFZMESZCUIR-DTQAZKPQSA-N
MW554.86 g/mol
LogP7.26
Rot. Bonds7

About 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid

2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 25191596) has the molecular formula C28H22Cl3N3O3 and a molecular weight of 554.86 g/mol. Its IUPAC name is 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID25191596
Molecular FormulaC28H22Cl3N3O3
Molecular Weight554.86 g/mol
Exact Mass553.07
IUPAC Name2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESC/C(=C\c1cccc(Cl)c1)c1c(C)c(C(=O)NC(C(=O)O)c2ccccc2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H22Cl3N3O3/c1-16(13-18-7-6-10-20(29)14-18)26-17(2)24(33-34(26)23-12-11-21(30)15-22(23)31)27(35)32-25(28(36)37)19-8-4-3-5-9-19/h3-15,25H,1-2H3,(H,32,35)(H,36,37)/b16-13+
InChIKeyOFWMFZMESZCUIR-DTQAZKPQSA-N
XLogP7.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid (CID 25191596) is 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid is C/C(=C\c1cccc(Cl)c1)c1c(C)c(C(=O)NC(C(=O)O)c2ccccc2)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is OFWMFZMESZCUIR-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H22Cl3N3O3/c1-16(13-18-7-6-10-20(29)14-18)26-17(2)24(33-34(26)23-12-11-21(30)15-22(23)31)27(35)32-25(28(36)37)19-8-4-3-5-9-19/h3-15,25H,1-2H3,(H,32,35)(H,36,37)/b16-13+.
What are the key properties of 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid?
2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 554.86 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-1-(3-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 25191596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).