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

C19H13F6N3O — CID 19401987

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C19H13F6N3O/c1-8-18(26-19(29)10-4-3-5-11(20)6-10)9(2)28(27-8)7-12-13(21)15(23)17(25)16(24)14(12)22/h3-6H,7H2,1-2H3,(H,26,29)
InChIKeyIWCQXPWSPIWPHM-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.64
Rot. Bonds4

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

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 19401987) has the molecular formula C19H13F6N3O and a molecular weight of 413.32 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
PubChem CID19401987
Molecular FormulaC19H13F6N3O
Molecular Weight413.32 g/mol
Exact Mass413.10
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C19H13F6N3O/c1-8-18(26-19(29)10-4-3-5-11(20)6-10)9(2)28(27-8)7-12-13(21)15(23)17(25)16(24)14(12)22/h3-6H,7H2,1-2H3,(H,26,29)
InChIKeyIWCQXPWSPIWPHM-UHFFFAOYSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19402023
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000
3-(difluoromethoxy)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19404224
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-iodobenzamide
CID 19401916
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19401967
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19401965
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736

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-fluorobenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide (CID 19401987) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide?
The InChIKey is IWCQXPWSPIWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O/c1-8-18(26-19(29)10-4-3-5-11(20)6-10)9(2)28(27-8)7-12-13(21)15(23)17(25)16(24)14(12)22/h3-6H,7H2,1-2H3,(H,26,29).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 413.32 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-fluorobenzamide is sourced from PubChem (CID 19401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).