azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone

C17H21N3O — CID 9036784

IUPACazepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H21N3O/c1-14-10-11-18-20(14)16-8-6-15(7-9-16)17(21)19-12-4-2-3-5-13-19/h6-11H,2-5,12-13H2,1H3
InChIKeyQFVFOGVYTPDLIM-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.20
Rot. Bonds2

About azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone

azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 9036784) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
PubChem CID9036784
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Nameazepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H21N3O/c1-14-10-11-18-20(14)16-8-6-15(7-9-16)17(21)19-12-4-2-3-5-13-19/h6-11H,2-5,12-13H2,1H3
InChIKeyQFVFOGVYTPDLIM-UHFFFAOYSA-N
XLogP3.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17395851
2-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17401105
methyl 1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-4-carboxylate
CID 47010037
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 9476777
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
(2-methylpiperidin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 46419890
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 29196139
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040249
[(2S)-4-[4-(5-methylpyrazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 41250789
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 17425720
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 17429847

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone (CID 9036784) is azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone is Cc1ccnn1-c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is QFVFOGVYTPDLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14-10-11-18-20(14)16-8-6-15(7-9-16)17(21)19-12-4-2-3-5-13-19/h6-11H,2-5,12-13H2,1H3.
What are the key properties of azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 283.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 9036784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).