4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one

C16H20ClN3O — CID 114669252

IUPAC4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
SMILESCC(C)n1ncc(Cl)c1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3
InChIKeyAJIYNVXPGAKTRB-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.78
Rot. Bonds6

About 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one

4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one (PubChem CID 114669252) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
PubChem CID114669252
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
SMILESCC(C)n1ncc(Cl)c1C(=O)CCC(N)c1ccccc1
InChIInChI=1S/C16H20ClN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3
InChIKeyAJIYNVXPGAKTRB-UHFFFAOYSA-N
XLogP3.78
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669251
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylbutan-1-one
CID 115804834
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylpropan-1-one
CID 114668919
3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114668152
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
4-amino-1,4-diphenylbutan-1-one
CID 116570833
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The IUPAC name of 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one (CID 114669252) is 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The canonical SMILES for 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one is CC(C)n1ncc(Cl)c1C(=O)CCC(N)c1ccccc1.
What is the InChIKey of 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
The InChIKey is AJIYNVXPGAKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11(2)20-16(13(17)10-19-20)15(21)9-8-14(18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3.
What are the key properties of 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one?
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one has a molecular weight of 305.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 114669252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).