4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C22H21FN6O3 — CID 91628665

IUPAC4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C22H21FN6O3/c23-15-4-1-2-5-18(15)29-20(26-27-22(29)31)12-14-7-9-28(10-8-14)21(30)17-13-16(24-25-17)19-6-3-11-32-19/h1-6,11,13-14H,7-10,12H2,(H,24,25)(H,27,31)
InChIKeyOKCJCFNHACDFDW-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.78
Rot. Bonds5

About 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628665) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628665
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C22H21FN6O3/c23-15-4-1-2-5-18(15)29-20(26-27-22(29)31)12-14-7-9-28(10-8-14)21(30)17-13-16(24-25-17)19-6-3-11-32-19/h1-6,11,13-14H,7-10,12H2,(H,24,25)(H,27,31)
InChIKeyOKCJCFNHACDFDW-UHFFFAOYSA-N
XLogP2.78
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

5-(furan-2-yl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-pyrazole-3-carboxamide
CID 11504199
5-(5-(furan-2-yl)-1H-pyrazol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 712742
N-(3-chlorophenyl)-4-[5-(2-furyl)-1H-pyrazol-3-yl]tetrahydro-1(2H)-pyridinecarboxamide
CID 1488670
N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-piperidin-1-ylpentanamide
CID 57523385
N-(4-chlorophenyl)-1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide
CID 121318024
1-(4-Fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 24811650
1-[4-[3-[5-(2-furanyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 1090776
N-(2-((3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)-3-(furan-2-yl)-1H-pyrazole-5-carboxamide
CID 45501665
[4-(o-Fluorophenoxy)-1,4'-bipiperidyl-1'-yl][3-(2-furyl)-5-pyrazolyl]methanone
CID 86264459
5-(furan-2-yl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazole-3-carboxamide
CID 19513871
1-(4-fluorophenyl)-4-{[3-(2-furyl)-1H-pyrazol-5-yl]carbonyl}piperazine
CID 20906461
N-Benzyl-3-(furan-2-YL)-N-methyl-1H-pyrazole-5-carboxamide
CID 20918213

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91628665) is 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(c1cc(-c2ccco2)[nH]n1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OKCJCFNHACDFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-15-4-1-2-5-18(15)29-20(26-27-22(29)31)12-14-7-9-28(10-8-14)21(30)17-13-16(24-25-17)19-6-3-11-32-19/h1-6,11,13-14H,7-10,12H2,(H,24,25)(H,27,31).
What are the key properties of 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 436.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[[1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).