azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone

C18H23N3O2 — CID 20918147

IUPACazepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCCCCC3)[nH]n2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-15-9-7-14(8-10-15)16-13-17(20-19-16)18(22)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyGUEMWAFTJGDRAO-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.49
Rot. Bonds4

About azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone

azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 20918147) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID20918147
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameazepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CCCCCC3)[nH]n2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-15-9-7-14(8-10-15)16-13-17(20-19-16)18(22)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyGUEMWAFTJGDRAO-UHFFFAOYSA-N
XLogP3.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20918150
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
CID 46920420
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164873

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 20918147) is azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone is CCOc1ccc(-c2cc(C(=O)N3CCCCCC3)[nH]n2)cc1.
What is the InChIKey of azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is GUEMWAFTJGDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-23-15-9-7-14(8-10-15)16-13-17(20-19-16)18(22)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3,(H,19,20).
What are the key properties of azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone?
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 20918147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).