3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one

C14H17N3O — CID 110464568

IUPAC3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one
SMILESCN(C)c1ccc(CCC(=O)n2cccn2)cc1
InChIInChI=1S/C14H17N3O/c1-16(2)13-7-4-12(5-8-13)6-9-14(18)17-11-3-10-15-17/h3-5,7-8,10-11H,6,9H2,1-2H3
InChIKeyJTISDJKPYOLQET-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.22
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one

3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one (PubChem CID 110464568) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one
PubChem CID110464568
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one
SMILESCN(C)c1ccc(CCC(=O)n2cccn2)cc1
InChIInChI=1S/C14H17N3O/c1-16(2)13-7-4-12(5-8-13)6-9-14(18)17-11-3-10-15-17/h3-5,7-8,10-11H,6,9H2,1-2H3
InChIKeyJTISDJKPYOLQET-UHFFFAOYSA-N
XLogP2.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one (CID 110464568) is 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one is CN(C)c1ccc(CCC(=O)n2cccn2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one?
The InChIKey is JTISDJKPYOLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-16(2)13-7-4-12(5-8-13)6-9-14(18)17-11-3-10-15-17/h3-5,7-8,10-11H,6,9H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one?
3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 110464568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).