2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine

C23H26Cl2N6 — CID 22097297

IUPAC2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1
InChIInChI=1S/C23H26Cl2N6/c1-16-11-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-6-29-7-9-30(10-8-29)22-13-20(24)12-21(25)14-22/h4-5,11-15H,6-10H2,1-3H3/b5-4+
InChIKeySWMVNQJPJMHFAL-SNAWJCMRSA-N
MW457.41 g/mol
LogP4.73
Rot. Bonds5

About 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine

2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine (PubChem CID 22097297) has the molecular formula C23H26Cl2N6 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
PubChem CID22097297
Molecular FormulaC23H26Cl2N6
Molecular Weight457.41 g/mol
Exact Mass456.16
IUPAC Name2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1
InChIInChI=1S/C23H26Cl2N6/c1-16-11-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-6-29-7-9-30(10-8-29)22-13-20(24)12-21(25)14-22/h4-5,11-15H,6-10H2,1-3H3/b5-4+
InChIKeySWMVNQJPJMHFAL-SNAWJCMRSA-N
XLogP4.73
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 22097322
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-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
CID 18545339
3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
CID 22097335
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-(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
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-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-3-methylpyrazine;hydrochloride
CID 158723413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine (CID 22097297) is 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1.
What is the InChIKey of 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is SWMVNQJPJMHFAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H26Cl2N6/c1-16-11-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-6-29-7-9-30(10-8-29)22-13-20(24)12-21(25)14-22/h4-5,11-15H,6-10H2,1-3H3/b5-4+.
What are the key properties of 2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 457.41 g/mol, XLogP of 4.73, 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-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 22097297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).