furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

C21H22N4O3 — CID 119069076

IUPACfuran-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(-c2[nH]ncc2C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-2-6-16(13-15)19-17(14-22-23-19)20(26)24-8-4-9-25(11-10-24)21(27)18-7-3-12-28-18/h2-3,5-7,12-14H,4,8-11H2,1H3,(H,22,23)
InChIKeyHRKNTSQTGZUFQU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.97
Rot. Bonds3

About furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 119069076) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID119069076
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namefuran-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(-c2[nH]ncc2C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-2-6-16(13-15)19-17(14-22-23-19)20(26)24-8-4-9-25(11-10-24)21(27)18-7-3-12-28-18/h2-3,5-7,12-14H,4,8-11H2,1H3,(H,22,23)
InChIKeyHRKNTSQTGZUFQU-UHFFFAOYSA-N
XLogP2.97
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-(3-methylphenyl)-1H-pyridin-2-one
CID 55753141
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110798091
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
[(3R)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[5-(3-methylphenyl)-1H-pyrazol-4-yl]methanone
CID 97141939
(3,4-dimethoxyphenyl)-[1-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanone
CID 56852640
2-methyl-N-[(3-methylphenyl)methyl]-5-[4-(pyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]furan-3-sulfonamide
CID 53183108
furan-2-yl-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 25378232
azepan-1-yl(furan-2-yl)methanone
CID 5200992
5-(4-fluorophenyl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 16613697

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone (CID 119069076) is furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(-c2[nH]ncc2C(=O)N2CCCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HRKNTSQTGZUFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-5-2-6-16(13-15)19-17(14-22-23-19)20(26)24-8-4-9-25(11-10-24)21(27)18-7-3-12-28-18/h2-3,5-7,12-14H,4,8-11H2,1H3,(H,22,23).
What are the key properties of furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 378.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119069076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).