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

C29H32ClF3N4O3 — CID 69181187

IUPAC1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31ClN4O.C2HF3O2/c1-2-6-25-23(18-29-32(25)26-10-4-3-9-24(26)28)27(33)30-21-12-11-19-13-15-31(22-7-5-8-22)16-14-20(19)17-21;3-2(4,5)1(6)7/h3-4,9-12,17-18,22H,2,5-8,13-16H2,1H3,(H,30,33);(H,6,7)
InChIKeyRFKGZEWWBUWQGN-UHFFFAOYSA-N
MW577.05 g/mol
LogP6.32
Rot. Bonds6

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

1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69181187) has the molecular formula C29H32ClF3N4O3 and a molecular weight of 577.05 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69181187
Molecular FormulaC29H32ClF3N4O3
Molecular Weight577.05 g/mol
Exact Mass576.21
IUPAC Name1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31ClN4O.C2HF3O2/c1-2-6-25-23(18-29-32(25)26-10-4-3-9-24(26)28)27(33)30-21-12-11-19-13-15-31(22-7-5-8-22)16-14-20(19)17-21;3-2(4,5)1(6)7/h3-4,9-12,17-18,22H,2,5-8,13-16H2,1H3,(H,30,33);(H,6,7)
InChIKeyRFKGZEWWBUWQGN-UHFFFAOYSA-N
XLogP6.32
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 56.32
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)-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
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)-1,3,5-trimethylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69180743
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)-2-methyl-1,6-naphthyridine-3-carboxamide
CID 11234562
1-(2-chlorophenyl)-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 42818207
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-benzothiophene-3-carboxamide
CID 69180077
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2,5-oxadiazole-3-carboxamide
CID 11738472
5-[[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2,3-dihydroindole-1-carboxamide
CID 99701297
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-imidazol-1-ylpyridine-2-carboxamide
CID 44529425

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is CCCc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RFKGZEWWBUWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O.C2HF3O2/c1-2-6-25-23(18-29-32(25)26-10-4-3-9-24(26)28)27(33)30-21-12-11-19-13-15-31(22-7-5-8-22)16-14-20(19)17-21;3-2(4,5)1(6)7/h3-4,9-12,17-18,22H,2,5-8,13-16H2,1H3,(H,30,33);(H,6,7).
What are the key properties of 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.05 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69181187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).