azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C12H15BrF3N3O — CID 17020414

IUPACazepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCCCCC1
InChIInChI=1S/C12H15BrF3N3O/c1-18-9(8(13)10(17-18)12(14,15)16)11(20)19-6-4-2-3-5-7-19/h2-7H2,1H3
InChIKeyUTGPSGKFCPQOFT-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.22
Rot. Bonds1

About azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 17020414) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID17020414
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Nameazepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCCCCC1
InChIInChI=1S/C12H15BrF3N3O/c1-18-9(8(13)10(17-18)12(14,15)16)11(20)19-6-4-2-3-5-7-19/h2-7H2,1H3
InChIKeyUTGPSGKFCPQOFT-UHFFFAOYSA-N
XLogP3.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 19479042
4-bromo-1-methyl-N-morpholin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4767817
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 118794649
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 4768040
4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929
4-bromo-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4768711
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 98335865
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
4-bromo-N-(2-fluoro-5-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480984
[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 58955857
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 125168302
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 17020414) is azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is UTGPSGKFCPQOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-18-9(8(13)10(17-18)12(14,15)16)11(20)19-6-4-2-3-5-7-19/h2-7H2,1H3.
What are the key properties of azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 354.17 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 17020414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).