4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one

C9H15N3O2 — CID 164658441

IUPAC4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1N
InChIInChI=1S/C9H15N3O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5,10H2,1H3
InChIKeyZLKCNKBRFLYTLZ-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.42
Rot. Bonds1

About 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one

4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 164658441) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID164658441
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCOCC2)c(=O)c1N
InChIInChI=1S/C9H15N3O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5,10H2,1H3
InChIKeyZLKCNKBRFLYTLZ-UHFFFAOYSA-N
XLogP0.42
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 164658441) is 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is Cc1[nH]n(C2CCOCC2)c(=O)c1N.
What is the InChIKey of 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is ZLKCNKBRFLYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-8(10)9(13)12(11-6)7-2-4-14-5-3-7/h7,11H,2-5,10H2,1H3.
What are the key properties of 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one?
4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 197.24 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 164658441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).