N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C14H9ClF7N3O — CID 19400722

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9ClF7N3O/c15-9-7-25(6-8-4-2-1-3-5-8)24-10(9)23-11(26)12(16,17)13(18,19)14(20,21)22/h1-5,7H,6H2,(H,23,24,26)
InChIKeyJIGVVLIYYZKBFL-UHFFFAOYSA-N
MW403.69 g/mol
LogP4.36
Rot. Bonds5

About N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19400722) has the molecular formula C14H9ClF7N3O and a molecular weight of 403.69 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19400722
Molecular FormulaC14H9ClF7N3O
Molecular Weight403.69 g/mol
Exact Mass403.03
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9ClF7N3O/c15-9-7-25(6-8-4-2-1-3-5-8)24-10(9)23-11(26)12(16,17)13(18,19)14(20,21)22/h1-5,7H,6H2,(H,23,24,26)
InChIKeyJIGVVLIYYZKBFL-UHFFFAOYSA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 54.36
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-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
N-(1-benzyl-4-chloropyrazol-3-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267707
N-(1-benzyl-4-chloropyrazol-3-yl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263402
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19400722) is N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is JIGVVLIYYZKBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF7N3O/c15-9-7-25(6-8-4-2-1-3-5-8)24-10(9)23-11(26)12(16,17)13(18,19)14(20,21)22/h1-5,7H,6H2,(H,23,24,26).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 403.69 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19400722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).