2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine

C21H23ClN6 — CID 11430365

IUPAC2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine
SMILESCc1nn(-c2ncccn2)cc1/C=C/CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN6/c1-17-18(16-28(25-17)21-23-8-4-9-24-21)5-3-10-26-11-13-27(14-12-26)20-7-2-6-19(22)15-20/h2-9,15-16H,10-14H2,1H3/b5-3+
InChIKeyKCZPHZDSEGRGDW-HWKANZROSA-N
MW394.91 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine

2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine (PubChem CID 11430365) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine
PubChem CID11430365
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine
SMILESCc1nn(-c2ncccn2)cc1/C=C/CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN6/c1-17-18(16-28(25-17)21-23-8-4-9-24-21)5-3-10-26-11-13-27(14-12-26)20-7-2-6-19(22)15-20/h2-9,15-16H,10-14H2,1H3/b5-3+
InChIKeyKCZPHZDSEGRGDW-HWKANZROSA-N
XLogP3.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
CID 10916745
4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid
CID 76940624
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzimidazole
CID 5209936
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-5-methylpyrimidine
CID 79075282
2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
CID 77051231
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-amine
CID 43553966
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine (CID 11430365) is 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine is Cc1nn(-c2ncccn2)cc1/C=C/CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine?
The InChIKey is KCZPHZDSEGRGDW-HWKANZROSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-17-18(16-28(25-17)21-23-8-4-9-24-21)5-3-10-26-11-13-27(14-12-26)20-7-2-6-19(22)15-20/h2-9,15-16H,10-14H2,1H3/b5-3+.
What are the key properties of 2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine?
2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine has a molecular weight of 394.91 g/mol, XLogP of 3.46, 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-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine is sourced from PubChem (CID 11430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).