3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one

C16H21N3O — CID 116612661

IUPAC3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
SMILESCCCn1cc(C(=O)CC(C)c2ccc(N)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-3-8-19-11-14(10-18-19)16(20)9-12(2)13-4-6-15(17)7-5-13/h4-7,10-12H,3,8-9,17H2,1-2H3
InChIKeyYEBHRMVNYVIEJS-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.25
Rot. Bonds6

About 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one

3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one (PubChem CID 116612661) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
PubChem CID116612661
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
SMILESCCCn1cc(C(=O)CC(C)c2ccc(N)cc2)cn1
InChIInChI=1S/C16H21N3O/c1-3-8-19-11-14(10-18-19)16(20)9-12(2)13-4-6-15(17)7-5-13/h4-7,10-12H,3,8-9,17H2,1-2H3
InChIKeyYEBHRMVNYVIEJS-UHFFFAOYSA-N
XLogP3.25
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
CID 112742466
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
2-propan-2-yloxy-1-(1-propylpyrazol-4-yl)ethanone
CID 105082191
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
4-(2-aminoethyl)-5-methyl-1-(1-propylpyrazol-4-yl)hexan-1-one
CID 116577813
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
CID 103572842
3-(4-aminophenyl)-1-(1-ethylimidazol-2-yl)butan-1-one
CID 116612792
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 103446366

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one (CID 116612661) is 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one is CCCn1cc(C(=O)CC(C)c2ccc(N)cc2)cn1.
What is the InChIKey of 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one?
The InChIKey is YEBHRMVNYVIEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-8-19-11-14(10-18-19)16(20)9-12(2)13-4-6-15(17)7-5-13/h4-7,10-12H,3,8-9,17H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one?
3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 116612661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).