2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

C25H26FN3O3 — CID 162427025

IUPAC2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(-n4cc(C(C)(C)C)cn4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-15-5-7-19(20(26)11-15)25(9-10-25)23(32)28-17-6-8-21(18(12-17)22(30)31)29-14-16(13-27-29)24(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyAGRGBDBFTWCVRH-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.99
Rot. Bonds5

About 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 162427025) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID162427025
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(-n4cc(C(C)(C)C)cn4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-15-5-7-19(20(26)11-15)25(9-10-25)23(32)28-17-6-8-21(18(12-17)22(30)31)29-14-16(13-27-29)24(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyAGRGBDBFTWCVRH-UHFFFAOYSA-N
XLogP4.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (CID 162427025) is 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is Cc1ccc(C2(C(=O)Nc3ccc(-n4cc(C(C)(C)C)cn4)c(C(=O)O)c3)CC2)c(F)c1.
What is the InChIKey of 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is AGRGBDBFTWCVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-15-5-7-19(20(26)11-15)25(9-10-25)23(32)28-17-6-8-21(18(12-17)22(30)31)29-14-16(13-27-29)24(2,3)4/h5-8,11-14H,9-10H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 435.50 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyrazol-1-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 162427025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).