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

C19H14F5N3O3 — CID 19286807

IUPAC3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1
InChIInChI=1S/C19H14F5N3O3/c1-29-10-5-9(6-11(7-10)30-2)19(28)25-13-3-4-27(26-13)8-12-14(20)16(22)18(24)17(23)15(12)21/h3-7H,8H2,1-2H3,(H,25,26,28)
InChIKeyYFEDDDYWRGPVSZ-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.90
Rot. Bonds6

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

3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286807) has the molecular formula C19H14F5N3O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286807
Molecular FormulaC19H14F5N3O3
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Name3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1
InChIInChI=1S/C19H14F5N3O3/c1-29-10-5-9(6-11(7-10)30-2)19(28)25-13-3-4-27(26-13)8-12-14(20)16(22)18(24)17(23)15(12)21/h3-7H,8H2,1-2H3,(H,25,26,28)
InChIKeyYFEDDDYWRGPVSZ-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-[4-(azetidine-1-carbonyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
CID 24768019
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
3,5-dimethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 2359886
3-[2-(2-methoxyphenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305655
3-[2-(4-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67305810
3-[2-(2,4-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67306982
3-[2-(2-fluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 67307127
3-[(E)-2-(2-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540510
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540511
3-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540610
3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540611
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540612

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286807) is 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is YFEDDDYWRGPVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3/c1-29-10-5-9(6-11(7-10)30-2)19(28)25-13-3-4-27(26-13)8-12-14(20)16(22)18(24)17(23)15(12)21/h3-7H,8H2,1-2H3,(H,25,26,28).
What are the key properties of 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3,5-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 3,5-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).