azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone

C18H23N3O — CID 9036569

IUPACazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O/c1-14-17(18(22)20-12-8-3-4-9-13-20)15(2)21(19-14)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyXTLPWEHGBYLRBQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.51
Rot. Bonds2

About azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone

azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 9036569) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
PubChem CID9036569
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Nameazepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O/c1-14-17(18(22)20-12-8-3-4-9-13-20)15(2)21(19-14)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyXTLPWEHGBYLRBQ-UHFFFAOYSA-N
XLogP3.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252296
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542802
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 18100995
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 120817858
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 26313058
(5-methyl-1,3-diphenylpyrazol-4-yl)-morpholin-4-ylmethanone
CID 3079318

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone (CID 9036569) is azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone is Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is XTLPWEHGBYLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-17(18(22)20-12-8-3-4-9-13-20)15(2)21(19-14)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 297.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 9036569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).