[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate

C19H18N2O3 — CID 2941363

IUPAC[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1
InChIInChI=1S/C19H18N2O3/c1-13(22)21-18(15-8-4-3-5-9-15)12-17(20-21)16-10-6-7-11-19(16)24-14(2)23/h3-11,18H,12H2,1-2H3
InChIKeyBRWUUAPBLHJNPA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.31
Rot. Bonds3

About [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate

[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate (PubChem CID 2941363) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate
PubChem CID2941363
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1
InChIInChI=1S/C19H18N2O3/c1-13(22)21-18(15-8-4-3-5-9-15)12-17(20-21)16-10-6-7-11-19(16)24-14(2)23/h3-11,18H,12H2,1-2H3
InChIKeyBRWUUAPBLHJNPA-UHFFFAOYSA-N
XLogP3.31
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
1-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3773109
1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 6932216
1-[(3R,3aR)-8-methoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 16203327
1-[(3R,3aR)-8-fluoro-3-(4-methoxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
CID 16203328
1-[3-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 4298702
1-[5-(2,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 4139131
4,5-Dihydro-(1H)-pyrazole derivative, 3g
CID 11499518
4-[3,5-Bis-(4-methoxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-4-oxo-butyric acid
CID 2878943
1-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2879720
4-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
CID 3113153

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate?
The IUPAC name of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate (CID 2941363) is [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate.
What is the SMILES notation for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate?
The canonical SMILES for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate is CC(=O)Oc1ccccc1C1=NN(C(C)=O)C(c2ccccc2)C1.
What is the InChIKey of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate?
The InChIKey is BRWUUAPBLHJNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13(22)21-18(15-8-4-3-5-9-15)12-17(20-21)16-10-6-7-11-19(16)24-14(2)23/h3-11,18H,12H2,1-2H3.
What are the key properties of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate?
[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate has a molecular weight of 322.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] acetate is sourced from PubChem (CID 2941363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).