azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C21H24N4O — CID 20936773

IUPACazepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCc1cccc(-n2ncc(C(=O)N3CCCCCC3)c2-n2cccc2)c1
InChIInChI=1S/C21H24N4O/c1-17-9-8-10-18(15-17)25-20(23-11-6-7-12-23)19(16-22-25)21(26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3
InChIKeyLOHNVCVNFJJOLS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.99
Rot. Bonds3

About azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 20936773) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID20936773
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Nameazepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESCc1cccc(-n2ncc(C(=O)N3CCCCCC3)c2-n2cccc2)c1
InChIInChI=1S/C21H24N4O/c1-17-9-8-10-18(15-17)25-20(23-11-6-7-12-23)19(16-22-25)21(26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3
InChIKeyLOHNVCVNFJJOLS-UHFFFAOYSA-N
XLogP3.99
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 46261236
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 53015687
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20915096
(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 78851778
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 86206810
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
N-butan-2-yl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936756
[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528763
N-(2-chlorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936757

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 20936773) is azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is Cc1cccc(-n2ncc(C(=O)N3CCCCCC3)c2-n2cccc2)c1.
What is the InChIKey of azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is LOHNVCVNFJJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-9-8-10-18(15-17)25-20(23-11-6-7-12-23)19(16-22-25)21(26)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3.
What are the key properties of azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 348.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 20936773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).