4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid

C21H31N5O2 — CID 70731290

IUPAC4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)c1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C21H31N5O2/c1-15(2)18-22-10-6-16(23-18)14-25-12-8-21(9-13-25,19(27)28)26-11-7-17(24-26)20(3,4)5/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H,27,28)
InChIKeyOZDGLJKBVJTCHY-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.17
Rot. Bonds5

About 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid

4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 70731290) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid
PubChem CID70731290
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)c1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)n1
InChIInChI=1S/C21H31N5O2/c1-15(2)18-22-10-6-16(23-18)14-25-12-8-21(9-13-25,19(27)28)26-11-7-17(24-26)20(3,4)5/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H,27,28)
InChIKeyOZDGLJKBVJTCHY-UHFFFAOYSA-N
XLogP3.17
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid (CID 70731290) is 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid is CC(C)c1nccc(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)n1.
What is the InChIKey of 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is OZDGLJKBVJTCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15(2)18-22-10-6-16(23-18)14-25-12-8-21(9-13-25,19(27)28)26-11-7-17(24-26)20(3,4)5/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H,27,28).
What are the key properties of 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid?
4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrazol-1-yl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70731290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).