3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid

C13H20N4O4 — CID 63876102

IUPAC3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid
SMILESCn1ccc(NC(=O)N2CCC(OCCC(=O)O)CC2)n1
InChIInChI=1S/C13H20N4O4/c1-16-6-4-11(15-16)14-13(20)17-7-2-10(3-8-17)21-9-5-12(18)19/h4,6,10H,2-3,5,7-9H2,1H3,(H,18,19)(H,14,15,20)
InChIKeyTXDGSBLHWXIPDW-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.91
Rot. Bonds5

About 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63876102) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63876102
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid
SMILESCn1ccc(NC(=O)N2CCC(OCCC(=O)O)CC2)n1
InChIInChI=1S/C13H20N4O4/c1-16-6-4-11(15-16)14-13(20)17-7-2-10(3-8-17)21-9-5-12(18)19/h4,6,10H,2-3,5,7-9H2,1H3,(H,18,19)(H,14,15,20)
InChIKeyTXDGSBLHWXIPDW-UHFFFAOYSA-N
XLogP0.91
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid (CID 63876102) is 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid is Cn1ccc(NC(=O)N2CCC(OCCC(=O)O)CC2)n1.
What is the InChIKey of 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is TXDGSBLHWXIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-16-6-4-11(15-16)14-13(20)17-7-2-10(3-8-17)21-9-5-12(18)19/h4,6,10H,2-3,5,7-9H2,1H3,(H,18,19)(H,14,15,20).
What are the key properties of 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methylpyrazol-3-yl)carbamoyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63876102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).