2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid

C35H34ClN3O4S — CID 174488249

IUPAC2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)C(CCCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H34ClN3O4S/c1-3-25-12-14-28(15-13-25)34-24-32(27-16-18-29(36)19-17-27)37-39(34)30-20-22-31(23-21-30)44(42,43)38(2)33(35(40)41)11-7-10-26-8-5-4-6-9-26/h4-6,8-9,12-24,33H,3,7,10-11H2,1-2H3,(H,40,41)
InChIKeyYWCOGXUATCPXMM-UHFFFAOYSA-N
MW628.19 g/mol
LogP7.52
Rot. Bonds12

About 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid

2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid (PubChem CID 174488249) has the molecular formula C35H34ClN3O4S and a molecular weight of 628.19 g/mol. Its IUPAC name is 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid
PubChem CID174488249
Molecular FormulaC35H34ClN3O4S
Molecular Weight628.19 g/mol
Exact Mass627.20
IUPAC Name2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid
SMILESCCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)C(CCCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H34ClN3O4S/c1-3-25-12-14-28(15-13-25)34-24-32(27-16-18-29(36)19-17-27)37-39(34)30-20-22-31(23-21-30)44(42,43)38(2)33(35(40)41)11-7-10-26-8-5-4-6-9-26/h4-6,8-9,12-24,33H,3,7,10-11H2,1-2H3,(H,40,41)
InChIKeyYWCOGXUATCPXMM-UHFFFAOYSA-N
XLogP7.52
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.19
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]sulfonyl-methylamino]-5-phenylpentanoic acid?
The IUPAC name of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid (CID 174488249) is 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid is CCc1ccc(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)C(CCCc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid?
The InChIKey is YWCOGXUATCPXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O4S/c1-3-25-12-14-28(15-13-25)34-24-32(27-16-18-29(36)19-17-27)37-39(34)30-20-22-31(23-21-30)44(42,43)38(2)33(35(40)41)11-7-10-26-8-5-4-6-9-26/h4-6,8-9,12-24,33H,3,7,10-11H2,1-2H3,(H,40,41).
What are the key properties of 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid?
2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid has a molecular weight of 628.19 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 174488249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).