4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one

C12H23N3O — CID 43163648

IUPAC4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-11(2,3)9-8(13)10(16)15(14(9)7)12(4,5)6/h13H2,1-7H3
InChIKeyODNQJNGSDMNTMI-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.82
Rot. Bonds

About 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one

4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one (PubChem CID 43163648) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one
PubChem CID43163648
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-11(2,3)9-8(13)10(16)15(14(9)7)12(4,5)6/h13H2,1-7H3
InChIKeyODNQJNGSDMNTMI-UHFFFAOYSA-N
XLogP1.82
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one (CID 43163648) is 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1C(C)(C)C.
What is the InChIKey of 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one?
The InChIKey is ODNQJNGSDMNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-11(2,3)9-8(13)10(16)15(14(9)7)12(4,5)6/h13H2,1-7H3.
What are the key properties of 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one?
4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one has a molecular weight of 225.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-ditert-butyl-1-methylpyrazol-3-one is sourced from PubChem (CID 43163648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).