2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid

C13H21N5O3 — CID 62901981

IUPAC2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCC(C)n1cc(NC(=O)N2CCN(CC(=O)O)CC2)cn1
InChIInChI=1S/C13H21N5O3/c1-10(2)18-8-11(7-14-18)15-13(21)17-5-3-16(4-6-17)9-12(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyBZRBAPIJXISYJA-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.70
Rot. Bonds4

About 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 62901981) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID62901981
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCC(C)n1cc(NC(=O)N2CCN(CC(=O)O)CC2)cn1
InChIInChI=1S/C13H21N5O3/c1-10(2)18-8-11(7-14-18)15-13(21)17-5-3-16(4-6-17)9-12(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyBZRBAPIJXISYJA-UHFFFAOYSA-N
XLogP0.70
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid (CID 62901981) is 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid is CC(C)n1cc(NC(=O)N2CCN(CC(=O)O)CC2)cn1.
What is the InChIKey of 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is BZRBAPIJXISYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-10(2)18-8-11(7-14-18)15-13(21)17-5-3-16(4-6-17)9-12(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 62901981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).