N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C22H27FN6O2 — CID 55673836

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)17-13-19(29(25-17)16-10-8-15(23)9-11-16)24-20(30)14-28-21(31)27-12-6-4-5-7-18(27)26-28/h8-11,13H,4-7,12,14H2,1-3H3,(H,24,30)
InChIKeyJUOKZEVKCVFKRD-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.03
Rot. Bonds4

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55673836) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55673836
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)17-13-19(29(25-17)16-10-8-15(23)9-11-16)24-20(30)14-28-21(31)27-12-6-4-5-7-18(27)26-28/h8-11,13H,4-7,12,14H2,1-3H3,(H,24,30)
InChIKeyJUOKZEVKCVFKRD-UHFFFAOYSA-N
XLogP3.03
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 55760969
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide
CID 55678116
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46427744
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 60516375
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 46427886
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 38852167
ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 92518145
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46427596

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55673836) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CC(C)(C)c1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is JUOKZEVKCVFKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-22(2,3)17-13-19(29(25-17)16-10-8-15(23)9-11-16)24-20(30)14-28-21(31)27-12-6-4-5-7-18(27)26-28/h8-11,13H,4-7,12,14H2,1-3H3,(H,24,30).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 55673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).