N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

C16H13ClF7N3O — CID 19335517

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13ClF7N3O/c1-8-12(25-13(28)14(18,19)15(20,21)16(22,23)24)9(2)27(26-8)7-10-5-3-4-6-11(10)17/h3-6H,7H2,1-2H3,(H,25,28)
InChIKeyYKPMDVGWCZGRIC-UHFFFAOYSA-N
MW431.74 g/mol
LogP4.97
Rot. Bonds5

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19335517) has the molecular formula C16H13ClF7N3O and a molecular weight of 431.74 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19335517
Molecular FormulaC16H13ClF7N3O
Molecular Weight431.74 g/mol
Exact Mass431.06
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13ClF7N3O/c1-8-12(25-13(28)14(18,19)15(20,21)16(22,23)24)9(2)27(26-8)7-10-5-3-4-6-11(10)17/h3-6H,7H2,1-2H3,(H,25,28)
InChIKeyYKPMDVGWCZGRIC-UHFFFAOYSA-N
XLogP4.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335237
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19412076
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4248327
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19335517) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is YKPMDVGWCZGRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF7N3O/c1-8-12(25-13(28)14(18,19)15(20,21)16(22,23)24)9(2)27(26-8)7-10-5-3-4-6-11(10)17/h3-6H,7H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 431.74 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19335517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).