2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide

C20H16F2N6O3 — CID 59376323

IUPAC2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide
SMILESCOc1ccc(Cn2c(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)n[nH]c2=O)cc1
InChIInChI=1S/C20H16F2N6O3/c1-31-12-7-5-11(6-8-12)10-28-18(26-27-20(28)30)17-15(9-23-25-17)24-19(29)16-13(21)3-2-4-14(16)22/h2-9H,10H2,1H3,(H,23,25)(H,24,29)(H,27,30)
InChIKeyCHWYHFNKXZOLES-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.55
Rot. Bonds6

About 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide

2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide (PubChem CID 59376323) has the molecular formula C20H16F2N6O3 and a molecular weight of 426.38 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide
PubChem CID59376323
Molecular FormulaC20H16F2N6O3
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide
SMILESCOc1ccc(Cn2c(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)n[nH]c2=O)cc1
InChIInChI=1S/C20H16F2N6O3/c1-31-12-7-5-11(6-8-12)10-28-18(26-27-20(28)30)17-15(9-23-25-17)24-19(29)16-13(21)3-2-4-14(16)22/h2-9H,10H2,1H3,(H,23,25)(H,24,29)(H,27,30)
InChIKeyCHWYHFNKXZOLES-UHFFFAOYSA-N
XLogP2.55
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide (CID 59376323) is 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide is COc1ccc(Cn2c(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)n[nH]c2=O)cc1.
What is the InChIKey of 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is CHWYHFNKXZOLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3/c1-31-12-7-5-11(6-8-12)10-28-18(26-27-20(28)30)17-15(9-23-25-17)24-19(29)16-13(21)3-2-4-14(16)22/h2-9H,10H2,1H3,(H,23,25)(H,24,29)(H,27,30).
What are the key properties of 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide?
2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 426.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 59376323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).