2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride

C22H25ClF2N6 — CID 158723413

IUPAC2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
SMILESCc1nccnc1-n1ncc(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)c1C.Cl
InChIInChI=1S/C22H24F2N6.ClH/c1-16-22(26-6-5-25-16)30-17(2)18(15-27-30)4-3-7-28-8-10-29(11-9-28)21-13-19(23)12-20(24)14-21;/h3-6,12-15H,7-11H2,1-2H3;1H/b4-3+;
InChIKeyJSBIHUDDSDLVDE-BJILWQEISA-N
MW446.93 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride

2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride (PubChem CID 158723413) has the molecular formula C22H25ClF2N6 and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
PubChem CID158723413
Molecular FormulaC22H25ClF2N6
Molecular Weight446.93 g/mol
Exact Mass446.18
IUPAC Name2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
SMILESCc1nccnc1-n1ncc(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)c1C.Cl
InChIInChI=1S/C22H24F2N6.ClH/c1-16-22(26-6-5-25-16)30-17(2)18(15-27-30)4-3-7-28-8-10-29(11-9-28)21-13-19(23)12-20(24)14-21;/h3-6,12-15H,7-11H2,1-2H3;1H/b4-3+;
InChIKeyJSBIHUDDSDLVDE-BJILWQEISA-N
XLogP3.81
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 18545336
1-[3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 70027176
2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18545439
(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
CID 70011521
1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol
CID 18520396
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 18545440
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 18520575
N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
CID 18520405
(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 59069723
[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
CID 18520382
[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70010109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride?
The IUPAC name of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride (CID 158723413) is 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride?
The canonical SMILES for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride is Cc1nccnc1-n1ncc(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)c1C.Cl.
What is the InChIKey of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride?
The InChIKey is JSBIHUDDSDLVDE-BJILWQEISA-N. The full InChI is InChI=1S/C22H24F2N6.ClH/c1-16-22(26-6-5-25-16)30-17(2)18(15-27-30)4-3-7-28-8-10-29(11-9-28)21-13-19(23)12-20(24)14-21;/h3-6,12-15H,7-11H2,1-2H3;1H/b4-3+;.
What are the key properties of 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride?
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride has a molecular weight of 446.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride is sourced from PubChem (CID 158723413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).