2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C22H26N8O4 — CID 137026347

IUPAC2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)O)C(C(C)(C)C)C4)cc(=O)[nH]c23)o1
InChIInChI=1S/C22H26N8O4/c1-22(2,3)16-7-12(5-6-29(16)21(32)33)14-8-17(31)25-18-13(9-24-30(14)18)19-26-27-20(34-19)15-10-23-11-28(15)4/h8-12,16H,5-7H2,1-4H3,(H,25,31)(H,32,33)
InChIKeyVFLIWLGOHPDPTM-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.75
Rot. Bonds3

About 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026347) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137026347
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)O)C(C(C)(C)C)C4)cc(=O)[nH]c23)o1
InChIInChI=1S/C22H26N8O4/c1-22(2,3)16-7-12(5-6-29(16)21(32)33)14-8-17(31)25-18-13(9-24-30(14)18)19-26-27-20(34-19)15-10-23-11-28(15)4/h8-12,16H,5-7H2,1-4H3,(H,25,31)(H,32,33)
InChIKeyVFLIWLGOHPDPTM-UHFFFAOYSA-N
XLogP2.75
TPSA147.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

US10118930, Example 168
CID 137018196
tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025712
tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025801
3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026297
2-tert-butyl-4-[5-oxo-3-[5-(piperidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026306

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026347) is 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is Cn1cncc1-c1nnc(-c2cnn3c(C4CCN(C(=O)O)C(C(C)(C)C)C4)cc(=O)[nH]c23)o1.
What is the InChIKey of 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is VFLIWLGOHPDPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-22(2,3)16-7-12(5-6-29(16)21(32)33)14-8-17(31)25-18-13(9-24-30(14)18)19-26-27-20(34-19)15-10-23-11-28(15)4/h8-12,16H,5-7H2,1-4H3,(H,25,31)(H,32,33).
What are the key properties of 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).