2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone

C6H8Cl2N2O — CID 13423649

IUPAC2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCC1CC=NN1C(=O)C(Cl)Cl
InChIInChI=1S/C6H8Cl2N2O/c1-4-2-3-9-10(4)6(11)5(7)8/h3-5H,2H2,1H3
InChIKeyPHEIVEKFWPQGHD-UHFFFAOYSA-N
MW195.05 g/mol
LogP1.40
Rot. Bonds1

About 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone

2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 13423649) has the molecular formula C6H8Cl2N2O and a molecular weight of 195.05 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID13423649
Molecular FormulaC6H8Cl2N2O
Molecular Weight195.05 g/mol
Exact Mass194.00
IUPAC Name2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCC1CC=NN1C(=O)C(Cl)Cl
InChIInChI=1S/C6H8Cl2N2O/c1-4-2-3-9-10(4)6(11)5(7)8/h3-5H,2H2,1H3
InChIKeyPHEIVEKFWPQGHD-UHFFFAOYSA-N
XLogP1.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.05
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 86124246
2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 840950
2,2-dichloro-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3699318
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
(3S)-3,4-dihydropyrazole-2,3-dicarboxylic acid
CID 140600044
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 70967077
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451
2,2-dimethyl-1-(3-phenyl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 122703691
2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 14555099
2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216155
2,2-dichloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216153

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone (CID 13423649) is 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone is CC1CC=NN1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is PHEIVEKFWPQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N2O/c1-4-2-3-9-10(4)6(11)5(7)8/h3-5H,2H2,1H3.
What are the key properties of 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone?
2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 195.05 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-methyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 13423649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).