2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole

C31H41N7O — CID 118710932

IUPAC2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(CN3CCN(C)CC3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1
InChIInChI=1S/C31H41N7O/c1-33-14-18-36(19-15-33)22-27-29(24-8-6-5-7-9-24)32-38-28(23-37-20-16-34(2)17-21-37)30(35(3)31(27)38)25-10-12-26(39-4)13-11-25/h5-13H,14-23H2,1-4H3
InChIKeyWUSIFRFUFSSHHD-UHFFFAOYSA-N
MW527.72 g/mol
LogP3.51
Rot. Bonds7

About 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole

2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole (PubChem CID 118710932) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
PubChem CID118710932
Molecular FormulaC31H41N7O
Molecular Weight527.72 g/mol
Exact Mass527.34
IUPAC Name2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(CN3CCN(C)CC3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1
InChIInChI=1S/C31H41N7O/c1-33-14-18-36(19-15-33)22-27-29(24-8-6-5-7-9-24)32-38-28(23-37-20-16-34(2)17-21-37)30(35(3)31(27)38)25-10-12-26(39-4)13-11-25/h5-13H,14-23H2,1-4H3
InChIKeyWUSIFRFUFSSHHD-UHFFFAOYSA-N
XLogP3.51
TPSA44.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole (CID 118710932) is 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole is COc1ccc(-c2c(CN3CCN(C)CC3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The InChIKey is WUSIFRFUFSSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-33-14-18-36(19-15-33)22-27-29(24-8-6-5-7-9-24)32-38-28(23-37-20-16-34(2)17-21-37)30(35(3)31(27)38)25-10-12-26(39-4)13-11-25/h5-13H,14-23H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole has a molecular weight of 527.72 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole is sourced from PubChem (CID 118710932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).