1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one

C20H20ClN3O — CID 68724492

IUPAC1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O/c1-2-4-19(25)14-7-9-18(10-8-14)22-12-16-13-23-24-20(16)15-5-3-6-17(21)11-15/h3,5-11,13,22H,2,4,12H2,1H3,(H,23,24)
InChIKeyROSSCTYIGZIBSL-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.32
Rot. Bonds7

About 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one

1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one (PubChem CID 68724492) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
PubChem CID68724492
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClN3O/c1-2-4-19(25)14-7-9-18(10-8-14)22-12-16-13-23-24-20(16)15-5-3-6-17(21)11-15/h3,5-11,13,22H,2,4,12H2,1H3,(H,23,24)
InChIKeyROSSCTYIGZIBSL-UHFFFAOYSA-N
XLogP5.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one (CID 68724492) is 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cn[nH]c2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
The InChIKey is ROSSCTYIGZIBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-2-4-19(25)14-7-9-18(10-8-14)22-12-16-13-23-24-20(16)15-5-3-6-17(21)11-15/h3,5-11,13,22H,2,4,12H2,1H3,(H,23,24).
What are the key properties of 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one?
1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one has a molecular weight of 353.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68724492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).