4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one

C15H21N3O — CID 43163628

IUPAC4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)13-12(16)14(19)18(17(13)4)10-11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3
InChIKeyQEZRNTBZZBIBIK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.11
Rot. Bonds2

About 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one

4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one (PubChem CID 43163628) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one
PubChem CID43163628
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)13-12(16)14(19)18(17(13)4)10-11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3
InChIKeyQEZRNTBZZBIBIK-UHFFFAOYSA-N
XLogP2.11
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one (CID 43163628) is 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one?
The InChIKey is QEZRNTBZZBIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)13-12(16)14(19)18(17(13)4)10-11-8-6-5-7-9-11/h5-9H,10,16H2,1-4H3.
What are the key properties of 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one?
4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one is sourced from PubChem (CID 43163628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).