2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride

C21H24ClFN6 — CID 22097378

IUPAC2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3ccc(F)cc3)CC2)cnn1-c1ncccn1.Cl
InChIInChI=1S/C21H23FN6.ClH/c1-17-18(16-25-28(17)21-23-9-3-10-24-21)4-2-11-26-12-14-27(15-13-26)20-7-5-19(22)6-8-20;/h2-10,16H,11-15H2,1H3;1H/b4-2+;
InChIKeyLBOQPJRMBMENAY-VEELZWTKSA-N
MW414.92 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride

2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride (PubChem CID 22097378) has the molecular formula C21H24ClFN6 and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
PubChem CID22097378
Molecular FormulaC21H24ClFN6
Molecular Weight414.92 g/mol
Exact Mass414.17
IUPAC Name2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3ccc(F)cc3)CC2)cnn1-c1ncccn1.Cl
InChIInChI=1S/C21H23FN6.ClH/c1-17-18(16-25-28(17)21-23-9-3-10-24-21)4-2-11-26-12-14-27(15-13-26)20-7-5-19(22)6-8-20;/h2-10,16H,11-15H2,1H3;1H/b4-2+;
InChIKeyLBOQPJRMBMENAY-VEELZWTKSA-N
XLogP3.37
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
CID 10916745
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
CID 158723413
1-[3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 70027176
2-[5-methyl-4-[(E)-3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine;hydrochloride
CID 22097340
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
1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 18545336
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
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 22097297
1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
CID 18545339
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride (CID 22097378) is 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride is Cc1c(/C=C/CN2CCN(c3ccc(F)cc3)CC2)cnn1-c1ncccn1.Cl.
What is the InChIKey of 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride?
The InChIKey is LBOQPJRMBMENAY-VEELZWTKSA-N. The full InChI is InChI=1S/C21H23FN6.ClH/c1-17-18(16-25-28(17)21-23-9-3-10-24-21)4-2-11-26-12-14-27(15-13-26)20-7-5-19(22)6-8-20;/h2-10,16H,11-15H2,1H3;1H/b4-2+;.
What are the key properties of 2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride?
2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 3.37, 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-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 22097378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).