1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C17H19N3O2 — CID 47081872

IUPAC1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccco2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19N3O2/c1-12(21)20-16(11-15(18-20)17-5-4-10-22-17)13-6-8-14(9-7-13)19(2)3/h4-10,16H,11H2,1-3H3
InChIKeyVKTBEZYHENTGAR-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.04
Rot. Bonds3

About 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 47081872) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID47081872
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccco2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19N3O2/c1-12(21)20-16(11-15(18-20)17-5-4-10-22-17)13-6-8-14(9-7-13)19(2)3/h4-10,16H,11H2,1-3H3
InChIKeyVKTBEZYHENTGAR-UHFFFAOYSA-N
XLogP3.04
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.04
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 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 47081872) is 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccco2)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VKTBEZYHENTGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12(21)20-16(11-15(18-20)17-5-4-10-22-17)13-6-8-14(9-7-13)19(2)3/h4-10,16H,11H2,1-3H3.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 297.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 47081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).