1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine

C21H23ClFN5 — CID 68595596

IUPAC1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine
SMILESCc1[nH]nc(Cl)c1C(C)N1CCN(c2cccnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN5/c1-14-19(21(22)26-25-14)15(2)27-10-12-28(13-11-27)18-4-3-9-24-20(18)16-5-7-17(23)8-6-16/h3-9,15H,10-13H2,1-2H3,(H,25,26)
InChIKeySZFOTVIKSULUNY-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.46
Rot. Bonds4

About 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine

1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine (PubChem CID 68595596) has the molecular formula C21H23ClFN5 and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine
PubChem CID68595596
Molecular FormulaC21H23ClFN5
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine
SMILESCc1[nH]nc(Cl)c1C(C)N1CCN(c2cccnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN5/c1-14-19(21(22)26-25-14)15(2)27-10-12-28(13-11-27)18-4-3-9-24-20(18)16-5-7-17(23)8-6-16/h3-9,15H,10-13H2,1-2H3,(H,25,26)
InChIKeySZFOTVIKSULUNY-UHFFFAOYSA-N
XLogP4.46
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine?
The IUPAC name of 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine (CID 68595596) is 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine.
What is the SMILES notation for 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine?
The canonical SMILES for 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine is Cc1[nH]nc(Cl)c1C(C)N1CCN(c2cccnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine?
The InChIKey is SZFOTVIKSULUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5/c1-14-19(21(22)26-25-14)15(2)27-10-12-28(13-11-27)18-4-3-9-24-20(18)16-5-7-17(23)8-6-16/h3-9,15H,10-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine?
1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine has a molecular weight of 399.90 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-5-methyl-1H-pyrazol-4-yl)ethyl]-4-[2-(4-fluorophenyl)-3-pyridinyl]piperazine is sourced from PubChem (CID 68595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).