4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C23H27N5O4 — CID 137026029

IUPAC4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)CNC(=O)c1c(-c2ccccc2)nn2c(C3CCN(C(=O)O)CC3)cc(=O)[nH]c12
InChIInChI=1S/C23H27N5O4/c1-14(2)13-24-22(30)19-20(16-6-4-3-5-7-16)26-28-17(12-18(29)25-21(19)28)15-8-10-27(11-9-15)23(31)32/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,30)(H,25,29)(H,31,32)
InChIKeyUESMXXQTRRJTQV-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.93
Rot. Bonds5

About 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026029) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137026029
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)CNC(=O)c1c(-c2ccccc2)nn2c(C3CCN(C(=O)O)CC3)cc(=O)[nH]c12
InChIInChI=1S/C23H27N5O4/c1-14(2)13-24-22(30)19-20(16-6-4-3-5-7-16)26-28-17(12-18(29)25-21(19)28)15-8-10-27(11-9-15)23(31)32/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,30)(H,25,29)(H,31,32)
InChIKeyUESMXXQTRRJTQV-UHFFFAOYSA-N
XLogP2.93
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026029) is 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is CC(C)CNC(=O)c1c(-c2ccccc2)nn2c(C3CCN(C(=O)O)CC3)cc(=O)[nH]c12.
What is the InChIKey of 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is UESMXXQTRRJTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14(2)13-24-22(30)19-20(16-6-4-3-5-7-16)26-28-17(12-18(29)25-21(19)28)15-8-10-27(11-9-15)23(31)32/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,30)(H,25,29)(H,31,32).
What are the key properties of 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropylcarbamoyl)-5-oxo-2-phenyl-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).