2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride

C24H31Cl3N6O2 — CID 142661269

IUPAC2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
SMILESCOc1cc2c(cc1OC)N(Cc1cnc[nH]1)N(N1CCN(c3cccc(Cl)c3C)CC1)C2.Cl.Cl
InChIInChI=1S/C24H29ClN6O2.2ClH/c1-17-20(25)5-4-6-21(17)28-7-9-29(10-8-28)31-14-18-11-23(32-2)24(33-3)12-22(18)30(31)15-19-13-26-16-27-19;;/h4-6,11-13,16H,7-10,14-15H2,1-3H3,(H,26,27);2*1H
InChIKeyWMYFLNMNJOQTLS-UHFFFAOYSA-N
MW541.91 g/mol
LogP4.71
Rot. Bonds6

About 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride

2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride (PubChem CID 142661269) has the molecular formula C24H31Cl3N6O2 and a molecular weight of 541.91 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
PubChem CID142661269
Molecular FormulaC24H31Cl3N6O2
Molecular Weight541.91 g/mol
Exact Mass540.16
IUPAC Name2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
SMILESCOc1cc2c(cc1OC)N(Cc1cnc[nH]1)N(N1CCN(c3cccc(Cl)c3C)CC1)C2.Cl.Cl
InChIInChI=1S/C24H29ClN6O2.2ClH/c1-17-20(25)5-4-6-21(17)28-7-9-29(10-8-28)31-14-18-11-23(32-2)24(33-3)12-22(18)30(31)15-19-13-26-16-27-19;;/h4-6,11-13,16H,7-10,14-15H2,1-3H3,(H,26,27);2*1H
InChIKeyWMYFLNMNJOQTLS-UHFFFAOYSA-N
XLogP4.71
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
CID 67575812
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709843
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
CID 67709816
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
CID 139654499
3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
CID 139812432
1-(3-chloro-2-methylphenyl)-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 2211092
3-(1H-imidazol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110697885
(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
CID 172836510
1-(3-chloro-2-methylphenyl)-4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine
CID 91669996
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride?
The IUPAC name of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride (CID 142661269) is 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride.
What is the SMILES notation for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride?
The canonical SMILES for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride is COc1cc2c(cc1OC)N(Cc1cnc[nH]1)N(N1CCN(c3cccc(Cl)c3C)CC1)C2.Cl.Cl.
What is the InChIKey of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride?
The InChIKey is WMYFLNMNJOQTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2.2ClH/c1-17-20(25)5-4-6-21(17)28-7-9-29(10-8-28)31-14-18-11-23(32-2)24(33-3)12-22(18)30(31)15-19-13-26-16-27-19;;/h4-6,11-13,16H,7-10,14-15H2,1-3H3,(H,26,27);2*1H.
What are the key properties of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride?
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride has a molecular weight of 541.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride is sourced from PubChem (CID 142661269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).