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

C15H11ClF7N3O — CID 19335237

IUPACN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)nn1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClF7N3O/c1-8-6-11(25-26(8)7-9-4-2-3-5-10(9)16)24-12(27)13(17,18)14(19,20)15(21,22)23/h2-6H,7H2,1H3,(H,24,25,27)
InChIKeyGROPTTQJUFRJRU-UHFFFAOYSA-N
MW417.71 g/mol
LogP4.66
Rot. Bonds5

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

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19335237) has the molecular formula C15H11ClF7N3O and a molecular weight of 417.71 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19335237
Molecular FormulaC15H11ClF7N3O
Molecular Weight417.71 g/mol
Exact Mass417.05
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)nn1Cc1ccccc1Cl
InChIInChI=1S/C15H11ClF7N3O/c1-8-6-11(25-26(8)7-9-4-2-3-5-10(9)16)24-12(27)13(17,18)14(19,20)15(21,22)23/h2-6H,7H2,1H3,(H,24,25,27)
InChIKeyGROPTTQJUFRJRU-UHFFFAOYSA-N
XLogP4.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.66
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-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335517
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19407539
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19335164
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19335188
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19335223
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 19335367
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335276
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19335237) is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)nn1Cc1ccccc1Cl.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is GROPTTQJUFRJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF7N3O/c1-8-6-11(25-26(8)7-9-4-2-3-5-10(9)16)24-12(27)13(17,18)14(19,20)15(21,22)23/h2-6H,7H2,1H3,(H,24,25,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 417.71 g/mol, XLogP of 4.66, 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]-5-methylpyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19335237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).