2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C25H27FN4O2S — CID 30253615

IUPAC2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1
InChIInChI=1S/C25H27FN4O2S/c26-20-8-6-19(7-9-20)17-28-10-3-11-29(13-12-28)18-25(31)30-22(23-4-1-14-32-23)16-21(27-30)24-5-2-15-33-24/h1-2,4-9,14-15,22H,3,10-13,16-18H2/t22-/m1/s1
InChIKeyOCDUFVKBMAPLSZ-JOCHJYFZSA-N
MW466.58 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 30253615) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID30253615
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCCN(Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1
InChIInChI=1S/C25H27FN4O2S/c26-20-8-6-19(7-9-20)17-28-10-3-11-29(13-12-28)18-25(31)30-22(23-4-1-14-32-23)16-21(27-30)24-5-2-15-33-24/h1-2,4-9,14-15,22H,3,10-13,16-18H2/t22-/m1/s1
InChIKeyOCDUFVKBMAPLSZ-JOCHJYFZSA-N
XLogP4.37
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826191
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 46444660
N-(3-fluorophenyl)-2-[4-[2-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30635588
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
N-[1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 46677581
2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227039
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826164
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
2-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46800652
5-(2,5-difluorophenyl)-3-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 24598024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 30253615) is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCCN(Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OCDUFVKBMAPLSZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c26-20-8-6-19(7-9-20)17-28-10-3-11-29(13-12-28)18-25(31)30-22(23-4-1-14-32-23)16-21(27-30)24-5-2-15-33-24/h1-2,4-9,14-15,22H,3,10-13,16-18H2/t22-/m1/s1.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 466.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 30253615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).