3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one

C16H20ClN3O — CID 114671255

IUPAC3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
SMILESCC(CC(=O)c1c(Cl)cnn1C(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H20ClN3O/c1-10(2)20-16(14(17)9-19-20)15(21)8-11(3)12-4-6-13(18)7-5-12/h4-7,9-11H,8,18H2,1-3H3
InChIKeyUEYNYAZALNIVCT-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.08
Rot. Bonds5

About 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one

3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one (PubChem CID 114671255) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
PubChem CID114671255
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
SMILESCC(CC(=O)c1c(Cl)cnn1C(C)C)c1ccc(N)cc1
InChIInChI=1S/C16H20ClN3O/c1-10(2)20-16(14(17)9-19-20)15(21)8-11(3)12-4-6-13(18)7-5-12/h4-7,9-11H,8,18H2,1-3H3
InChIKeyUEYNYAZALNIVCT-UHFFFAOYSA-N
XLogP4.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.08
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

2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114668152
3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
CID 112742466
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
CID 114670481
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)butan-1-one
CID 116612661
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(3,4-dimethylphenyl)ethanone
CID 114639909
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one (CID 114671255) is 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one is CC(CC(=O)c1c(Cl)cnn1C(C)C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one?
The InChIKey is UEYNYAZALNIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10(2)20-16(14(17)9-19-20)15(21)8-11(3)12-4-6-13(18)7-5-12/h4-7,9-11H,8,18H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one?
3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one has a molecular weight of 305.81 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one is sourced from PubChem (CID 114671255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).