N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide

C23H21FN6O — CID 37179370

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H21FN6O/c24-20-11-10-17(13-19(20)22-28-27-21-9-5-2-6-12-29(21)22)26-23(31)16-14-25-30(15-16)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13-15H,2,5-6,9,12H2,(H,26,31)
InChIKeyZKROFPZAZUEURJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.25
Rot. Bonds4

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 37179370) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID37179370
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H21FN6O/c24-20-11-10-17(13-19(20)22-28-27-21-9-5-2-6-12-29(21)22)26-23(31)16-14-25-30(15-16)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13-15H,2,5-6,9,12H2,(H,26,31)
InChIKeyZKROFPZAZUEURJ-UHFFFAOYSA-N
XLogP4.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;dihydrochloride
CID 119841901
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
CID 30603699
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 37179991
4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 30603703
3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 30603450
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 36819911

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide (CID 37179370) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZKROFPZAZUEURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-20-11-10-17(13-19(20)22-28-27-21-9-5-2-6-12-29(21)22)26-23(31)16-14-25-30(15-16)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13-15H,2,5-6,9,12H2,(H,26,31).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 37179370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).