3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate

C36H32Cl2F2N8O2 — CID 123897985

IUPAC3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate
SMILESCc1cc(-n2nc(Nc3cccc(Cl)c3F)cc2CCCOC(=O)CCc2cc(Nc3cccc(Cl)c3F)nn2-c2ccnc(C)c2)ccn1
InChIInChI=1S/C36H32Cl2F2N8O2/c1-22-18-26(13-15-41-22)47-24(20-32(45-47)43-30-9-3-7-28(37)35(30)39)6-5-17-50-34(49)12-11-25-21-33(44-31-10-4-8-29(38)36(31)40)46-48(25)27-14-16-42-23(2)19-27/h3-4,7-10,13-16,18-21H,5-6,11-12,17H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyWUIAILBIXKGFQU-UHFFFAOYSA-N
MW717.61 g/mol
LogP8.65
Rot. Bonds13

About 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate

3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate (PubChem CID 123897985) has the molecular formula C36H32Cl2F2N8O2 and a molecular weight of 717.61 g/mol. Its IUPAC name is 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate.

Molecular Properties

Compound Name3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate
PubChem CID123897985
Molecular FormulaC36H32Cl2F2N8O2
Molecular Weight717.61 g/mol
Exact Mass716.20
IUPAC Name3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate
SMILESCc1cc(-n2nc(Nc3cccc(Cl)c3F)cc2CCCOC(=O)CCc2cc(Nc3cccc(Cl)c3F)nn2-c2ccnc(C)c2)ccn1
InChIInChI=1S/C36H32Cl2F2N8O2/c1-22-18-26(13-15-41-22)47-24(20-32(45-47)43-30-9-3-7-28(37)35(30)39)6-5-17-50-34(49)12-11-25-21-33(44-31-10-4-8-29(38)36(31)40)46-48(25)27-14-16-42-23(2)19-27/h3-4,7-10,13-16,18-21H,5-6,11-12,17H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyWUIAILBIXKGFQU-UHFFFAOYSA-N
XLogP8.65
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.61
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate?
The IUPAC name of 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate (CID 123897985) is 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate.
What is the SMILES notation for 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate?
The canonical SMILES for 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate is Cc1cc(-n2nc(Nc3cccc(Cl)c3F)cc2CCCOC(=O)CCc2cc(Nc3cccc(Cl)c3F)nn2-c2ccnc(C)c2)ccn1.
What is the InChIKey of 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate?
The InChIKey is WUIAILBIXKGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2F2N8O2/c1-22-18-26(13-15-41-22)47-24(20-32(45-47)43-30-9-3-7-28(37)35(30)39)6-5-17-50-34(49)12-11-25-21-33(44-31-10-4-8-29(38)36(31)40)46-48(25)27-14-16-42-23(2)19-27/h3-4,7-10,13-16,18-21H,5-6,11-12,17H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate?
3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate has a molecular weight of 717.61 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propyl 3-[3-(3-chloro-2-fluoroanilino)-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanoate is sourced from PubChem (CID 123897985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).