azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone

C17H21N3O — CID 169082729

IUPACazepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(Cc2ccccc2)[nH]n1)N1CCCCCC1
InChIInChI=1S/C17H21N3O/c21-17(20-10-6-1-2-7-11-20)16-13-15(18-19-16)12-14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,18,19)
InChIKeyRFTRRLDYWPCAJZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.02
Rot. Bonds3

About azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone

azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone (PubChem CID 169082729) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
PubChem CID169082729
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Nameazepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(Cc2ccccc2)[nH]n1)N1CCCCCC1
InChIInChI=1S/C17H21N3O/c21-17(20-10-6-1-2-7-11-20)16-13-15(18-19-16)12-14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,18,19)
InChIKeyRFTRRLDYWPCAJZ-UHFFFAOYSA-N
XLogP3.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(5-benzyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 166186060
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 56705721
[5-[(2-methylbenzimidazol-1-yl)methyl]-1H-pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 25287592
(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
CID 70762589
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
5-[(3-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093007
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 56716769
(3S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119173853
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(5-ethyl-1H-pyrazol-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 136579737
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone (CID 169082729) is azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone is O=C(c1cc(Cc2ccccc2)[nH]n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone?
The InChIKey is RFTRRLDYWPCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(20-10-6-1-2-7-11-20)16-13-15(18-19-16)12-14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,18,19).
What are the key properties of azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone?
azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone has a molecular weight of 283.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 169082729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).