(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone

C18H16ClFN4OS — CID 75527403

IUPAC(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C18H16ClFN4OS/c19-13-10-12(3-4-14(13)20)18(25)24-7-5-23(6-8-24)17-11-15(21-22-17)16-2-1-9-26-16/h1-4,9-11H,5-8H2,(H,21,22)
InChIKeyIERGVMFROHWQGK-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.89
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone (PubChem CID 75527403) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
PubChem CID75527403
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1
InChIInChI=1S/C18H16ClFN4OS/c19-13-10-12(3-4-14(13)20)18(25)24-7-5-23(6-8-24)17-11-15(21-22-17)16-2-1-9-26-16/h1-4,9-11H,5-8H2,(H,21,22)
InChIKeyIERGVMFROHWQGK-UHFFFAOYSA-N
XLogP3.89
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone (CID 75527403) is (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCN(c2cc(-c3cccs3)[nH]n2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is IERGVMFROHWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c19-13-10-12(3-4-14(13)20)18(25)24-7-5-23(6-8-24)17-11-15(21-22-17)16-2-1-9-26-16/h1-4,9-11H,5-8H2,(H,21,22).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 390.87 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 75527403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).