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

C23H29F3N4O3 — CID 69180743

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.C2HF3O2/c1-14-20(15(2)24(3)23-14)21(26)22-18-8-7-16-9-11-25(19-5-4-6-19)12-10-17(16)13-18;3-2(4,5)1(6)7/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,26);(H,6,7)
InChIKeyZJTIAJOZBAWDPK-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.88
Rot. Bonds3

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

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69180743) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69180743
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.C2HF3O2/c1-14-20(15(2)24(3)23-14)21(26)22-18-8-7-16-9-11-25(19-5-4-6-19)12-10-17(16)13-18;3-2(4,5)1(6)7/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,26);(H,6,7)
InChIKeyZJTIAJOZBAWDPK-UHFFFAOYSA-N
XLogP3.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.88
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)-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)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 69181474
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
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)-1,2,5-oxadiazole-3-carboxamide
CID 11738472
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-methyl-1,6-naphthyridine-3-carboxamide
CID 11234562
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 11258531
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 69184943
1,3,5-trimethyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)pyrazole-4-carboxamide
CID 63931028
2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 103791455
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylurea;hydrochloride
CID 44529387

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJTIAJOZBAWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.C2HF3O2/c1-14-20(15(2)24(3)23-14)21(26)22-18-8-7-16-9-11-25(19-5-4-6-19)12-10-17(16)13-18;3-2(4,5)1(6)7/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,26);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.50 g/mol, XLogP of 3.88, 3 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)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69180743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).