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

C19H14F5N3O3 — CID 19286906

IUPAC3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIInChI=1S/C19H14F5N3O3/c1-29-11-4-3-9(7-12(11)30-2)19(28)25-13-5-6-27(26-13)8-10-14(20)16(22)18(24)17(23)15(10)21/h3-7H,8H2,1-2H3,(H,25,26,28)
InChIKeyXAIZWTRPTOUAJR-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.90
Rot. Bonds6

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

3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286906) has the molecular formula C19H14F5N3O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286906
Molecular FormulaC19H14F5N3O3
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Name3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1OC
InChIInChI=1S/C19H14F5N3O3/c1-29-11-4-3-9(7-12(11)30-2)19(28)25-13-5-6-27(26-13)8-10-14(20)16(22)18(24)17(23)15(10)21/h3-7H,8H2,1-2H3,(H,25,26,28)
InChIKeyXAIZWTRPTOUAJR-UHFFFAOYSA-N
XLogP3.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.90
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

4-(difluoromethoxy)-3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286821
3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286725
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286865
4-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286726
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286564
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615
3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19408001
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286929
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 4770357

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286906) is 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is COc1ccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is XAIZWTRPTOUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3/c1-29-11-4-3-9(7-12(11)30-2)19(28)25-13-5-6-27(26-13)8-10-14(20)16(22)18(24)17(23)15(10)21/h3-7H,8H2,1-2H3,(H,25,26,28).
What are the key properties of 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 427.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).