1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride

C22H23Cl4N5 — CID 18545339

IUPAC1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cnn1-c1ccc(Cl)cn1.Cl
InChIInChI=1S/C22H22Cl3N5.ClH/c1-16-17(14-27-30(16)22-5-4-18(23)15-26-22)3-2-6-28-7-9-29(10-8-28)21-12-19(24)11-20(25)13-21;/h2-5,11-15H,6-10H2,1H3;1H/b3-2+;
InChIKeyVSFVEDXAMPJCGE-SQQVDAMQSA-N
MW499.27 g/mol
LogP5.79
Rot. Bonds5

About 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride

1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride (PubChem CID 18545339) has the molecular formula C22H23Cl4N5 and a molecular weight of 499.27 g/mol. Its IUPAC name is 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
PubChem CID18545339
Molecular FormulaC22H23Cl4N5
Molecular Weight499.27 g/mol
Exact Mass497.07
IUPAC Name1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cnn1-c1ccc(Cl)cn1.Cl
InChIInChI=1S/C22H22Cl3N5.ClH/c1-16-17(14-27-30(16)22-5-4-18(23)15-26-22)3-2-6-28-7-9-29(10-8-28)21-12-19(24)11-20(25)13-21;/h2-5,11-15H,6-10H2,1H3;1H/b3-2+;
InChIKeyVSFVEDXAMPJCGE-SQQVDAMQSA-N
XLogP5.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride (CID 18545339) is 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride is Cc1c(/C=C/CN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cnn1-c1ccc(Cl)cn1.Cl.
What is the InChIKey of 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride?
The InChIKey is VSFVEDXAMPJCGE-SQQVDAMQSA-N. The full InChI is InChI=1S/C22H22Cl3N5.ClH/c1-16-17(14-27-30(16)22-5-4-18(23)15-26-22)3-2-6-28-7-9-29(10-8-28)21-12-19(24)11-20(25)13-21;/h2-5,11-15H,6-10H2,1H3;1H/b3-2+;.
What are the key properties of 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride?
1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride has a molecular weight of 499.27 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 18545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).