3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C15H15ClFN3O — CID 134589812

IUPAC3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H15ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-19-20)11-5-10(8-18)6-12(17)7-11/h4-7,13H,3,9H2,1-2H3
InChIKeyYOBFTXNERJPMQB-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.22
Rot. Bonds3

About 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 134589812) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID134589812
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C15H15ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-19-20)11-5-10(8-18)6-12(17)7-11/h4-7,13H,3,9H2,1-2H3
InChIKeyYOBFTXNERJPMQB-UHFFFAOYSA-N
XLogP3.22
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134600415
2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylbutan-1-one
CID 153437092
2-(chloromethyl)-3,3-difluoro-1-[3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 153437089
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(3-ethyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 157178880
3-[(3S)-2-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluoro-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859233
(3S)-3-(3-cyano-5-fluorophenyl)-N-[2-[[5-fluoro-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 166859681
3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859193
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175393860
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
3-[2-[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166747333
3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 151936818

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 134589812) is 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is CC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is YOBFTXNERJPMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-15(2,9-16)14(21)20-13(3-4-19-20)11-5-10(8-18)6-12(17)7-11/h4-7,13H,3,9H2,1-2H3.
What are the key properties of 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 307.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134589812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).