(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C16H15ClF3N3O — CID 136550889

IUPAC(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCC1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)CCc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClF3N3O/c1-9-8-23(5-4-10-2-3-11(17)6-12(9)10)15(24)13-7-14(22-21-13)16(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,22)
InChIKeyNHCIWOAHTAMHRO-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.88
Rot. Bonds1

About (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 136550889) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID136550889
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Name(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCC1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)CCc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClF3N3O/c1-9-8-23(5-4-10-2-3-11(17)6-12(9)10)15(24)13-7-14(22-21-13)16(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,22)
InChIKeyNHCIWOAHTAMHRO-UHFFFAOYSA-N
XLogP3.88
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 19514902
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 56867363
[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 156603570
1-(7-chloro-5-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292812
benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
CID 161121270
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
(5-chloro-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 171349224
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 166328324
1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 86613106
[(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 126442602

Frequently Asked Questions

What is the IUPAC name of (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 136550889) is (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CC1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)CCc2ccc(Cl)cc21.
What is the InChIKey of (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is NHCIWOAHTAMHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O/c1-9-8-23(5-4-10-2-3-11(17)6-12(9)10)15(24)13-7-14(22-21-13)16(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,22).
What are the key properties of (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 357.76 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 136550889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).