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

C22H22Cl3F2N5 — CID 18545336

IUPAC1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1c(Cl)cncc1Cl.Cl
InChIInChI=1S/C22H21Cl2F2N5.ClH/c1-15-16(12-28-31(15)22-20(23)13-27-14-21(22)24)3-2-4-29-5-7-30(8-6-29)19-10-17(25)9-18(26)11-19;/h2-3,9-14H,4-8H2,1H3;1H/b3-2+;
InChIKeyITGPSNUTYGBJCI-SQQVDAMQSA-N
MW500.81 g/mol
LogP5.42
Rot. Bonds5

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

1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride (PubChem CID 18545336) has the molecular formula C22H22Cl3F2N5 and a molecular weight of 500.81 g/mol. Its IUPAC name is 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
PubChem CID18545336
Molecular FormulaC22H22Cl3F2N5
Molecular Weight500.81 g/mol
Exact Mass499.09
IUPAC Name1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1c(Cl)cncc1Cl.Cl
InChIInChI=1S/C22H21Cl2F2N5.ClH/c1-15-16(12-28-31(15)22-20(23)13-27-14-21(22)24)3-2-4-29-5-7-30(8-6-29)19-10-17(25)9-18(26)11-19;/h2-3,9-14H,4-8H2,1H3;1H/b3-2+;
InChIKeyITGPSNUTYGBJCI-SQQVDAMQSA-N
XLogP5.42
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
CID 158723413
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
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
(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
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
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
(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
2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride (CID 18545336) is 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1c(Cl)cncc1Cl.Cl.
What is the InChIKey of 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride?
The InChIKey is ITGPSNUTYGBJCI-SQQVDAMQSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5.ClH/c1-15-16(12-28-31(15)22-20(23)13-27-14-21(22)24)3-2-4-29-5-7-30(8-6-29)19-10-17(25)9-18(26)11-19;/h2-3,9-14H,4-8H2,1H3;1H/b3-2+;.
What are the key properties of 1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride?
1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride has a molecular weight of 500.81 g/mol, XLogP of 5.42, 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-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 18545336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).