1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one

C13H15N3O — CID 110868180

IUPAC1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(N)cc1-c1ccccc1
InChIInChI=1S/C13H15N3O/c1-2-6-13(17)16-11(9-12(14)15-16)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H2,14,15)
InChIKeyZCJGYJKXPADANA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.57
Rot. Bonds3

About 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one

1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one (PubChem CID 110868180) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
PubChem CID110868180
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(N)cc1-c1ccccc1
InChIInChI=1S/C13H15N3O/c1-2-6-13(17)16-11(9-12(14)15-16)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H2,14,15)
InChIKeyZCJGYJKXPADANA-UHFFFAOYSA-N
XLogP2.57
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-5-phenylpyrazol-1-yl)ethanone
CID 110868177
methyl 3-amino-5-phenylpyrazole-1-carboxylate
CID 110868199
1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828601
(3-amino-5-phenylpyrazol-1-yl)-cyclobutylmethanone
CID 110868208
1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828558
1-(3,5-dianilinopyrazol-1-yl)butan-1-one
CID 121238385
ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
CID 46269709
1-[5-phenyl-3-[3-(5-phenyl-1-propanoyl-1,2,4-triazol-3-yl)phenyl]pyrazol-1-yl]propan-1-one
CID 118529661
1-benzylsulfonyl-5-phenylpyrazol-3-amine
CID 110868223
[3-amino-5-(4-fluorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914386
[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914383

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one (CID 110868180) is 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one is CCCC(=O)n1nc(N)cc1-c1ccccc1.
What is the InChIKey of 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one?
The InChIKey is ZCJGYJKXPADANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-6-13(17)16-11(9-12(14)15-16)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H2,14,15).
What are the key properties of 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one?
1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 110868180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).