4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride

C22H27Cl3N4O2 — CID 139743727

IUPAC4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride
SMILESCOc1ccc(Cl)cc1N1CCN(CCc2cn[nH]c2-c2ccc(O)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H25ClN4O2.2ClH/c1-29-21-7-4-18(23)14-20(21)27-12-10-26(11-13-27)9-8-17-15-24-25-22(17)16-2-5-19(28)6-3-16;;/h2-7,14-15,28H,8-13H2,1H3,(H,24,25);2*1H
InChIKeyCGMZQBDLIIAHHI-UHFFFAOYSA-N
MW485.84 g/mol
LogP4.65
Rot. Bonds6

About 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride

4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride (PubChem CID 139743727) has the molecular formula C22H27Cl3N4O2 and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride
PubChem CID139743727
Molecular FormulaC22H27Cl3N4O2
Molecular Weight485.84 g/mol
Exact Mass484.12
IUPAC Name4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride
SMILESCOc1ccc(Cl)cc1N1CCN(CCc2cn[nH]c2-c2ccc(O)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H25ClN4O2.2ClH/c1-29-21-7-4-18(23)14-20(21)27-12-10-26(11-13-27)9-8-17-15-24-25-22(17)16-2-5-19(28)6-3-16;;/h2-7,14-15,28H,8-13H2,1H3,(H,24,25);2*1H
InChIKeyCGMZQBDLIIAHHI-UHFFFAOYSA-N
XLogP4.65
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.84
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-fluorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865743
1-(2,4-dimethoxyphenyl)-4-[2-(5-thiophen-2-yl-1H-pyrazol-4-yl)ethyl]piperazine
CID 139743839
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
1-(5-chloro-2-pyridinyl)-4-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 56713825
methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
CID 19934797
1-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]piperidine
CID 75204033
3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-methoxypropan-1-amine
CID 19795939
8-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 24833962
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
CID 19795852
1-(4-chlorophenyl)-4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 90477466

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride?
The IUPAC name of 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride (CID 139743727) is 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride?
The canonical SMILES for 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride is COc1ccc(Cl)cc1N1CCN(CCc2cn[nH]c2-c2ccc(O)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride?
The InChIKey is CGMZQBDLIIAHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2.2ClH/c1-29-21-7-4-18(23)14-20(21)27-12-10-26(11-13-27)9-8-17-15-24-25-22(17)16-2-5-19(28)6-3-16;;/h2-7,14-15,28H,8-13H2,1H3,(H,24,25);2*1H.
What are the key properties of 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride?
4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride has a molecular weight of 485.84 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-pyrazol-5-yl]phenol;dihydrochloride is sourced from PubChem (CID 139743727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).