1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C25H26FN3O5 — CID 90644398

IUPAC1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyDJDJKAVIQKSVPS-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.21
Rot. Bonds7

About 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90644398) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90644398
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyDJDJKAVIQKSVPS-UHFFFAOYSA-N
XLogP4.21
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 90644398) is 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DJDJKAVIQKSVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-33-20-7-6-8-21(34-2)22(20)19-15-18(28-29(19)17-11-9-16(26)10-12-17)23(30)27-25(24(31)32)13-4-3-5-14-25/h6-12,15H,3-5,13-14H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90644398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).