5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one

C15H21N3O — CID 23334291

IUPAC5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one
SMILESCCCCc1ccc(Cn2[nH]c(N)c(C)c2=O)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-5-12-6-8-13(9-7-12)10-18-15(19)11(2)14(16)17-18/h6-9,17H,3-5,10,16H2,1-2H3
InChIKeyCYJDVKLXUQSWMY-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds5

About 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one

5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one (PubChem CID 23334291) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one
PubChem CID23334291
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one
SMILESCCCCc1ccc(Cn2[nH]c(N)c(C)c2=O)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-5-12-6-8-13(9-7-12)10-18-15(19)11(2)14(16)17-18/h6-9,17H,3-5,10,16H2,1-2H3
InChIKeyCYJDVKLXUQSWMY-UHFFFAOYSA-N
XLogP2.46
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one (CID 23334291) is 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one is CCCCc1ccc(Cn2[nH]c(N)c(C)c2=O)cc1.
What is the InChIKey of 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one?
The InChIKey is CYJDVKLXUQSWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-5-12-6-8-13(9-7-12)10-18-15(19)11(2)14(16)17-18/h6-9,17H,3-5,10,16H2,1-2H3.
What are the key properties of 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one?
5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-butylphenyl)methyl]-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23334291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).