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

C32H35N5O — CID 118710925

IUPAC2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1
InChIInChI=1S/C32H35N5O/c1-23-10-12-26(13-11-23)31-30(25-14-16-27(38-4)17-15-25)35(3)32-28(22-36-20-18-34(2)19-21-36)29(33-37(31)32)24-8-6-5-7-9-24/h5-17H,18-22H2,1-4H3
InChIKeyQEFLNNDMCNSFHF-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.74
Rot. Bonds6

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

2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole (PubChem CID 118710925) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
PubChem CID118710925
Molecular FormulaC32H35N5O
Molecular Weight505.67 g/mol
Exact Mass505.28
IUPAC Name2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1
InChIInChI=1S/C32H35N5O/c1-23-10-12-26(13-11-23)31-30(25-14-16-27(38-4)17-15-25)35(3)32-28(22-36-20-18-34(2)19-21-36)29(33-37(31)32)24-8-6-5-7-9-24/h5-17H,18-22H2,1-4H3
InChIKeyQEFLNNDMCNSFHF-UHFFFAOYSA-N
XLogP5.74
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole (CID 118710925) is 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole is COc1ccc(-c2c(-c3ccc(C)cc3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
The InChIKey is QEFLNNDMCNSFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O/c1-23-10-12-26(13-11-23)31-30(25-14-16-27(38-4)17-15-25)35(3)32-28(22-36-20-18-34(2)19-21-36)29(33-37(31)32)24-8-6-5-7-9-24/h5-17H,18-22H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole?
2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole has a molecular weight of 505.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole is sourced from PubChem (CID 118710925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).