N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride

C25H28ClFN4O — CID 69184943

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccc(F)cc1.Cl
InChIInChI=1S/C25H27FN4O.ClH/c1-17-24(16-27-30(17)23-9-6-20(26)7-10-23)25(31)28-21-8-5-18-11-13-29(22-3-2-4-22)14-12-19(18)15-21;/h5-10,15-16,22H,2-4,11-14H2,1H3,(H,28,31);1H
InChIKeyVIDRTYWBNQQZNC-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.95
Rot. Bonds4

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride (PubChem CID 69184943) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
PubChem CID69184943
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccc(F)cc1.Cl
InChIInChI=1S/C25H27FN4O.ClH/c1-17-24(16-27-30(17)23-9-6-20(26)7-10-23)25(31)28-21-8-5-18-11-13-29(22-3-2-4-22)14-12-19(18)15-21;/h5-10,15-16,22H,2-4,11-14H2,1H3,(H,28,31);1H
InChIKeyVIDRTYWBNQQZNC-UHFFFAOYSA-N
XLogP4.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-1,5-diphenylpyrazole-4-carboxamide;hydrochloride
CID 69182841
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CID 11234562
5-methyl-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazole-4-carboxamide
CID 75495888
1-(4-fluorophenyl)-5-methyl-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 45255298
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-methyl-1-phenylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
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CID 31814622
1-(4-fluorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 34453775
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69182814
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 58940736
1-(2-chlorophenyl)-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-propylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
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N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2,5-oxadiazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride (CID 69184943) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride is Cc1c(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cnn1-c1ccc(F)cc1.Cl.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is VIDRTYWBNQQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O.ClH/c1-17-24(16-27-30(17)23-9-6-20(26)7-10-23)25(31)28-21-8-5-18-11-13-29(22-3-2-4-22)14-12-19(18)15-21;/h5-10,15-16,22H,2-4,11-14H2,1H3,(H,28,31);1H.
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 69184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).