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

C19H18ClFN4OS — CID 55650706

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccccc2F)n1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-18-6-5-14(27-18)13-23-9-11-24(12-10-23)19(26)16-7-8-25(22-16)17-4-2-1-3-15(17)21/h1-8H,9-13H2
InChIKeyCPUALHBYWGKMMS-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.68
Rot. Bonds4

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

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 55650706) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID55650706
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccccc2F)n1)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-18-6-5-14(27-18)13-23-9-11-24(12-10-23)19(26)16-7-8-25(22-16)17-4-2-1-3-15(17)21/h1-8H,9-13H2
InChIKeyCPUALHBYWGKMMS-UHFFFAOYSA-N
XLogP3.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 55650706) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2ccccc2F)n1)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is CPUALHBYWGKMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c20-18-6-5-14(27-18)13-23-9-11-24(12-10-23)19(26)16-7-8-25(22-16)17-4-2-1-3-15(17)21/h1-8H,9-13H2.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 404.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 55650706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).