[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C19H18F2N4OS — CID 24792095

IUPAC[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F2N4OS/c20-14-3-4-15(16(21)10-14)18-13(11-22-23-18)12-24-5-7-25(8-6-24)19(26)17-2-1-9-27-17/h1-4,9-11H,5-8,12H2,(H,22,23)
InChIKeyBQAGQVHOOPVKRE-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.37
Rot. Bonds4

About [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 24792095) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID24792095
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F2N4OS/c20-14-3-4-15(16(21)10-14)18-13(11-22-23-18)12-24-5-7-25(8-6-24)19(26)17-2-1-9-27-17/h1-4,9-11H,5-8,12H2,(H,22,23)
InChIKeyBQAGQVHOOPVKRE-UHFFFAOYSA-N
XLogP3.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 24792095) is [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(Cc2cn[nH]c2-c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BQAGQVHOOPVKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c20-14-3-4-15(16(21)10-14)18-13(11-22-23-18)12-24-5-7-25(8-6-24)19(26)17-2-1-9-27-17/h1-4,9-11H,5-8,12H2,(H,22,23).
What are the key properties of [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 388.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 24792095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).