2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid

C24H25ClN4O4 — CID 59217895

IUPAC2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(OCC(=O)O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c1-16-22(24(32)27-28-13-3-2-4-14-28)26-29(23(16)17-5-7-18(25)8-6-17)19-9-11-20(12-10-19)33-15-21(30)31/h5-12H,2-4,13-15H2,1H3,(H,27,32)(H,30,31)
InChIKeyKLOSNDOQLLSLGA-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.10
Rot. Bonds7

About 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid

2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid (PubChem CID 59217895) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid
PubChem CID59217895
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(OCC(=O)O)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c1-16-22(24(32)27-28-13-3-2-4-14-28)26-29(23(16)17-5-7-18(25)8-6-17)19-9-11-20(12-10-19)33-15-21(30)31/h5-12H,2-4,13-15H2,1H3,(H,27,32)(H,30,31)
InChIKeyKLOSNDOQLLSLGA-UHFFFAOYSA-N
XLogP4.10
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid (CID 59217895) is 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(OCC(=O)O)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid?
The InChIKey is KLOSNDOQLLSLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-16-22(24(32)27-28-13-3-2-4-14-28)26-29(23(16)17-5-7-18(25)8-6-17)19-9-11-20(12-10-19)33-15-21(30)31/h5-12H,2-4,13-15H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid?
2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid has a molecular weight of 468.94 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 59217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).