N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N4O3 — CID 69181474

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)nn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.C2HF3O2/c1-18-16-24(27-29(18)23-6-3-2-4-7-23)25(30)26-21-11-10-19-12-14-28(22-8-5-9-22)15-13-20(19)17-21;3-2(4,5)1(6)7/h2-4,6-7,10-11,16-17,22H,5,8-9,12-15H2,1H3,(H,26,30);(H,6,7)
InChIKeyYOHVUQNSQSXXSM-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.02
Rot. Bonds4

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69181474) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69181474
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)nn1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.C2HF3O2/c1-18-16-24(27-29(18)23-6-3-2-4-7-23)25(30)26-21-11-10-19-12-14-28(22-8-5-9-22)15-13-20(19)17-21;3-2(4,5)1(6)7/h2-4,6-7,10-11,16-17,22H,5,8-9,12-15H2,1H3,(H,26,30);(H,6,7)
InChIKeyYOHVUQNSQSXXSM-UHFFFAOYSA-N
XLogP5.02
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69182814
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-ethyl-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180109
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181366
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180743
1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69181187
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,5-diphenylpyrazole-4-carboxamide;hydrochloride
CID 69182841
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2,5-oxadiazole-3-carboxamide
CID 11738472
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 69184943
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-imidazol-1-ylpyridine-2-carboxamide
CID 44529425
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55892546
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-benzothiophene-3-carboxamide
CID 69180077
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 69183178

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 69181474) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)nn1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YOHVUQNSQSXXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O.C2HF3O2/c1-18-16-24(27-29(18)23-6-3-2-4-7-23)25(30)26-21-11-10-19-12-14-28(22-8-5-9-22)15-13-20(19)17-21;3-2(4,5)1(6)7/h2-4,6-7,10-11,16-17,22H,5,8-9,12-15H2,1H3,(H,26,30);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.55 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69181474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).