3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

C16H25N3O4 — CID 122146490

IUPAC3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCC(C)c1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1C
InChIInChI=1S/C16H25N3O4/c1-11(2)14-10-13(17-18(14)3)16(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h10-12H,4-9H2,1-3H3,(H,20,21)
InChIKeyCWUILCRYSYIAEH-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.64
Rot. Bonds6

About 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146490) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID122146490
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCC(C)c1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1C
InChIInChI=1S/C16H25N3O4/c1-11(2)14-10-13(17-18(14)3)16(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h10-12H,4-9H2,1-3H3,(H,20,21)
InChIKeyCWUILCRYSYIAEH-UHFFFAOYSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 122146490) is 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is CC(C)c1cc(C(=O)N(CCC(=O)O)C2CCOCC2)nn1C.
What is the InChIKey of 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is CWUILCRYSYIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(2)14-10-13(17-18(14)3)16(22)19(7-4-15(20)21)12-5-8-23-9-6-12/h10-12H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).