3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C16H17ClFN3O — CID 134600415

IUPAC3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCCC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H17ClFN3O/c1-3-16(2,10-17)15(22)21-14(4-5-20-21)12-6-11(9-19)7-13(18)8-12/h5-8,14H,3-4,10H2,1-2H3
InChIKeyVMVZUPXIVSZNAG-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.61
Rot. Bonds4

About 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 134600415) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID134600415
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCCC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H17ClFN3O/c1-3-16(2,10-17)15(22)21-14(4-5-20-21)12-6-11(9-19)7-13(18)8-12/h5-8,14H,3-4,10H2,1-2H3
InChIKeyVMVZUPXIVSZNAG-UHFFFAOYSA-N
XLogP3.61
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134589812
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-[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-[(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
1-[3-(5-bromo-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-2-(chloromethyl)-2-(difluoromethyl)butan-1-one
CID 134589520
1-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]pyrazolo[4,5-b]pyridine-6-carbonitrile
CID 156714811
(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-[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
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 134600415) is 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is CCC(C)(CCl)C(=O)N1N=CCC1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is VMVZUPXIVSZNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-3-16(2,10-17)15(22)21-14(4-5-20-21)12-6-11(9-19)7-13(18)8-12/h5-8,14H,3-4,10H2,1-2H3.
What are the key properties of 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 321.78 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(chloromethyl)-2-methylbutanoyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134600415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).