N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide

C21H18F5N3O3 — CID 19402023

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1
InChIInChI=1S/C21H18F5N3O3/c1-9-20(27-21(30)11-5-12(31-3)7-13(6-11)32-4)10(2)29(28-9)8-14-15(22)17(24)19(26)18(25)16(14)23/h5-7H,8H2,1-4H3,(H,27,30)
InChIKeyOSBDDKUUYVOMEF-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.51
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide (PubChem CID 19402023) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
PubChem CID19402023
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1
InChIInChI=1S/C21H18F5N3O3/c1-9-20(27-21(30)11-5-12(31-3)7-13(6-11)32-4)10(2)29(28-9)8-14-15(22)17(24)19(26)18(25)16(14)23/h5-7H,8H2,1-4H3,(H,27,30)
InChIKeyOSBDDKUUYVOMEF-UHFFFAOYSA-N
XLogP4.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,5-dimethoxybenzamide
CID 19335776
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 19401987
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
4-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408479
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
CID 19401916
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methoxybenzamide
CID 19394052
4-bromo-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 4252326
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 5075159

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide (CID 19402023) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide?
The InChIKey is OSBDDKUUYVOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c1-9-20(27-21(30)11-5-12(31-3)7-13(6-11)32-4)10(2)29(28-9)8-14-15(22)17(24)19(26)18(25)16(14)23/h5-7H,8H2,1-4H3,(H,27,30).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide has a molecular weight of 455.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 19402023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).