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

C26H26ClF2N5 — CID 68596141

IUPAC1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
SMILESCc1[nH]ncc1C(c1ccc(F)cc1)N1CCN(c2ncccc2-c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C26H25F2N5.ClH/c1-18-24(17-30-31-18)25(20-6-10-22(28)11-7-20)32-13-15-33(16-14-32)26-23(3-2-12-29-26)19-4-8-21(27)9-5-19;/h2-12,17,25H,13-16H2,1H3,(H,30,31);1H
InChIKeyBKYJOMDYRNJHNC-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.39
Rot. Bonds5

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

1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride (PubChem CID 68596141) has the molecular formula C26H26ClF2N5 and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
PubChem CID68596141
Molecular FormulaC26H26ClF2N5
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
SMILESCc1[nH]ncc1C(c1ccc(F)cc1)N1CCN(c2ncccc2-c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C26H25F2N5.ClH/c1-18-24(17-30-31-18)25(20-6-10-22(28)11-7-20)32-13-15-33(16-14-32)26-23(3-2-12-29-26)19-4-8-21(27)9-5-19;/h2-12,17,25H,13-16H2,1H3,(H,30,31);1H
InChIKeyBKYJOMDYRNJHNC-UHFFFAOYSA-N
XLogP5.39
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride (CID 68596141) is 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride is Cc1[nH]ncc1C(c1ccc(F)cc1)N1CCN(c2ncccc2-c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride?
The InChIKey is BKYJOMDYRNJHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5.ClH/c1-18-24(17-30-31-18)25(20-6-10-22(28)11-7-20)32-13-15-33(16-14-32)26-23(3-2-12-29-26)19-4-8-21(27)9-5-19;/h2-12,17,25H,13-16H2,1H3,(H,30,31);1H.
What are the key properties of 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride?
1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride has a molecular weight of 481.98 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride is sourced from PubChem (CID 68596141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).