2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid

C11H17N3O3 — CID 83870197

IUPAC2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid
SMILESCn1nc(C(C(=O)O)C2CCOCC2)cc1N
InChIInChI=1S/C11H17N3O3/c1-14-9(12)6-8(13-14)10(11(15)16)7-2-4-17-5-3-7/h6-7,10H,2-5,12H2,1H3,(H,15,16)
InChIKeyBGKNPMDOQQFGLB-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.60
Rot. Bonds3

About 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid

2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid (PubChem CID 83870197) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid
PubChem CID83870197
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid
SMILESCn1nc(C(C(=O)O)C2CCOCC2)cc1N
InChIInChI=1S/C11H17N3O3/c1-14-9(12)6-8(13-14)10(11(15)16)7-2-4-17-5-3-7/h6-7,10H,2-5,12H2,1H3,(H,15,16)
InChIKeyBGKNPMDOQQFGLB-UHFFFAOYSA-N
XLogP0.60
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid (CID 83870197) is 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid is Cn1nc(C(C(=O)O)C2CCOCC2)cc1N.
What is the InChIKey of 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid?
The InChIKey is BGKNPMDOQQFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14-9(12)6-8(13-14)10(11(15)16)7-2-4-17-5-3-7/h6-7,10H,2-5,12H2,1H3,(H,15,16).
What are the key properties of 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid?
2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1-methylpyrazol-3-yl)-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 83870197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).