2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C19H19ClN2O3 — CID 66488358

IUPAC2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC
InChIInChI=1S/C19H19ClN2O3/c1-24-17-9-8-14(10-18(17)25-2)16-11-15(13-6-4-3-5-7-13)21-22(16)19(23)12-20/h3-10,16H,11-12H2,1-2H3
InChIKeyGZBIFDCOYSBXDA-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.62
Rot. Bonds5

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

2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488358) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66488358
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC
InChIInChI=1S/C19H19ClN2O3/c1-24-17-9-8-14(10-18(17)25-2)16-11-15(13-6-4-3-5-7-13)21-22(16)19(23)12-20/h3-10,16H,11-12H2,1-2H3
InChIKeyGZBIFDCOYSBXDA-UHFFFAOYSA-N
XLogP3.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488628
4-[2-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488250
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
4-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286845
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8721763
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 66488358) is 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC.
What is the InChIKey of 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is GZBIFDCOYSBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-24-17-9-8-14(10-18(17)25-2)16-11-15(13-6-4-3-5-7-13)21-22(16)19(23)12-20/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 358.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).