[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C21H19F3N4O — CID 19515184

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H19F3N4O/c22-16-6-4-14(5-7-16)18-12-19(26-25-18)21(29)28-10-8-27(9-11-28)13-15-2-1-3-17(23)20(15)24/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyDEDOSCKBSSORSO-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.45
Rot. Bonds4

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 19515184) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID19515184
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H19F3N4O/c22-16-6-4-14(5-7-16)18-12-19(26-25-18)21(29)28-10-8-27(9-11-28)13-15-2-1-3-17(23)20(15)24/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyDEDOSCKBSSORSO-UHFFFAOYSA-N
XLogP3.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514994
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515200
[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 131928830
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20865028
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877266
(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
(4-chloro-1H-pyrazol-5-yl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514719
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515009
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515077

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 19515184) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is DEDOSCKBSSORSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-16-6-4-14(5-7-16)18-12-19(26-25-18)21(29)28-10-8-27(9-11-28)13-15-2-1-3-17(23)20(15)24/h1-7,12H,8-11,13H2,(H,25,26).
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 19515184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).