azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone

C21H23N3O2 — CID 35810069

IUPACazepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCC2)o1
InChIInChI=1S/C21H23N3O2/c1-16-11-12-19(26-16)20-18(21(25)23-13-7-2-3-8-14-23)15-24(22-20)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyDALKBMQYQDYNHF-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.46
Rot. Bonds3

About azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone

azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 35810069) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
PubChem CID35810069
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameazepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCC2)o1
InChIInChI=1S/C21H23N3O2/c1-16-11-12-19(26-16)20-18(21(25)23-13-7-2-3-8-14-23)15-24(22-20)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyDALKBMQYQDYNHF-UHFFFAOYSA-N
XLogP4.46
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxyphenyl)-[4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55849955
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 29202076
4-hydroxy-1-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119251441
(3-aminopiperidin-1-yl)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 119379648
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 120816910
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
N-(2-hydroxyethyl)-N-methyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 110878130
3-(5-methylfuran-2-yl)-1-phenyl-N'-(1H-pyrrole-2-carbonyl)pyrazole-4-carbohydrazide
CID 78812981
3-(5-methylfuran-2-yl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 51159400
N-(3-methylbutyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31435539

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone (CID 35810069) is azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCCC2)o1.
What is the InChIKey of azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is DALKBMQYQDYNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-11-12-19(26-16)20-18(21(25)23-13-7-2-3-8-14-23)15-24(22-20)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3.
What are the key properties of azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone?
azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 349.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 35810069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).