2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid

C33H30ClN3O4S — CID 69288731

IUPAC2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)CNC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C33H30ClN3O4S/c1-2-23-8-10-26(11-9-23)32-21-30(25-12-14-27(34)15-13-25)36-37(32)28-16-18-29(19-17-28)42(40,41)22-35-31(33(38)39)20-24-6-4-3-5-7-24/h3-19,21,31,35H,2,20,22H2,1H3,(H,38,39)
InChIKeyHEYFMVZDCISHHH-UHFFFAOYSA-N
MW600.14 g/mol
LogP6.44
Rot. Bonds11

About 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid

2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid (PubChem CID 69288731) has the molecular formula C33H30ClN3O4S and a molecular weight of 600.14 g/mol. Its IUPAC name is 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid
PubChem CID69288731
Molecular FormulaC33H30ClN3O4S
Molecular Weight600.14 g/mol
Exact Mass599.16
IUPAC Name2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)CNC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C33H30ClN3O4S/c1-2-23-8-10-26(11-9-23)32-21-30(25-12-14-27(34)15-13-25)36-37(32)28-16-18-29(19-17-28)42(40,41)22-35-31(33(38)39)20-24-6-4-3-5-7-24/h3-19,21,31,35H,2,20,22H2,1H3,(H,38,39)
InChIKeyHEYFMVZDCISHHH-UHFFFAOYSA-N
XLogP6.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid (CID 69288731) is 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid is CCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)CNC(Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid?
The InChIKey is HEYFMVZDCISHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-2-23-8-10-26(11-9-23)32-21-30(25-12-14-27(34)15-13-25)36-37(32)28-16-18-29(19-17-28)42(40,41)22-35-31(33(38)39)20-24-6-4-3-5-7-24/h3-19,21,31,35H,2,20,22H2,1H3,(H,38,39).
What are the key properties of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid?
2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid has a molecular weight of 600.14 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonylmethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69288731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).