2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid

C25H26FN3O2 — CID 118309073

IUPAC2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nn(-c2ccc(F)cc2)cc1-c1ccc(C2CNC2)cc1
InChIInChI=1S/C25H26FN3O2/c26-19-9-11-20(12-10-19)29-15-23(17-7-5-16(6-8-17)18-13-27-14-18)24(28-29)21-3-1-2-4-22(21)25(30)31/h5-12,15,18,21-22,27H,1-4,13-14H2,(H,30,31)
InChIKeyJFFRYFNFDHPPCF-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid

2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 118309073) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID118309073
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nn(-c2ccc(F)cc2)cc1-c1ccc(C2CNC2)cc1
InChIInChI=1S/C25H26FN3O2/c26-19-9-11-20(12-10-19)29-15-23(17-7-5-16(6-8-17)18-13-27-14-18)24(28-29)21-3-1-2-4-22(21)25(30)31/h5-12,15,18,21-22,27H,1-4,13-14H2,(H,30,31)
InChIKeyJFFRYFNFDHPPCF-UHFFFAOYSA-N
XLogP4.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid (CID 118309073) is 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nn(-c2ccc(F)cc2)cc1-c1ccc(C2CNC2)cc1.
What is the InChIKey of 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JFFRYFNFDHPPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-19-9-11-20(12-10-19)29-15-23(17-7-5-16(6-8-17)18-13-27-14-18)24(28-29)21-3-1-2-4-22(21)25(30)31/h5-12,15,18,21-22,27H,1-4,13-14H2,(H,30,31).
What are the key properties of 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid?
2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(azetidin-3-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118309073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).