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

C23H26Cl2N6 — CID 22097322

IUPAC2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)ccc4Cl)CC3)c2C)n1
InChIInChI=1S/C23H26Cl2N6/c1-16-13-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-8-29-9-11-30(12-10-29)22-14-20(24)6-7-21(22)25/h4-7,13-15H,8-12H2,1-3H3/b5-4+
InChIKeyRQGCNACIJAXYAP-SNAWJCMRSA-N
MW457.41 g/mol
LogP4.73
Rot. Bonds5

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

2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine (PubChem CID 22097322) has the molecular formula C23H26Cl2N6 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
PubChem CID22097322
Molecular FormulaC23H26Cl2N6
Molecular Weight457.41 g/mol
Exact Mass456.16
IUPAC Name2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)ccc4Cl)CC3)c2C)n1
InChIInChI=1S/C23H26Cl2N6/c1-16-13-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-8-29-9-11-30(12-10-29)22-14-20(24)6-7-21(22)25/h4-7,13-15H,8-12H2,1-3H3/b5-4+
InChIKeyRQGCNACIJAXYAP-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

2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 22097297
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
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
1-[3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 70027176
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 18545336
2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
1-(2,5-dichlorophenyl)-5-methylpyrazole-4-carbaldehyde
CID 82528229
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-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
CID 10916745
4-N,4-N-dimethyl-6-[5-methyl-4-[3-(4-pyridin-3-ylpiperazin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine-2,4-diamine
CID 70030458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine (CID 22097322) is 2-[4-[(E)-3-[4-(2,5-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-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-n2ncc(/C=C/CN3CCN(c4cc(Cl)ccc4Cl)CC3)c2C)n1.
What is the InChIKey of 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is RQGCNACIJAXYAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H26Cl2N6/c1-16-13-17(2)28-23(27-16)31-18(3)19(15-26-31)5-4-8-29-9-11-30(12-10-29)22-14-20(24)6-7-21(22)25/h4-7,13-15H,8-12H2,1-3H3/b5-4+.
What are the key properties of 2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine?
2-[4-[(E)-3-[4-(2,5-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-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 22097322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).