3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole

C32H32F3N5O — CID 118710929

IUPAC3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCN(C)CC4)c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C32H32F3N5O/c1-37-17-19-39(20-18-37)21-27-28(22-7-5-4-6-8-22)36-40-30(24-11-15-26(41-3)16-12-24)29(38(2)31(27)40)23-9-13-25(14-10-23)32(33,34)35/h4-16H,17-21H2,1-3H3
InChIKeyCVXJGPGWNCBXFY-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.45
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole

3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole (PubChem CID 118710929) has the molecular formula C32H32F3N5O and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
PubChem CID118710929
Molecular FormulaC32H32F3N5O
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
SMILESCOc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCN(C)CC4)c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C32H32F3N5O/c1-37-17-19-39(20-18-37)21-27-28(22-7-5-4-6-8-22)36-40-30(24-11-15-26(41-3)16-12-24)29(38(2)31(27)40)23-9-13-25(14-10-23)32(33,34)35/h4-16H,17-21H2,1-3H3
InChIKeyCVXJGPGWNCBXFY-UHFFFAOYSA-N
XLogP6.45
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole (CID 118710929) is 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole is COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCN(C)CC4)c(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole?
The InChIKey is CVXJGPGWNCBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-37-17-19-39(20-18-37)21-27-28(22-7-5-4-6-8-22)36-40-30(24-11-15-26(41-3)16-12-24)29(38(2)31(27)40)23-9-13-25(14-10-23)32(33,34)35/h4-16H,17-21H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole?
3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole has a molecular weight of 559.64 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole is sourced from PubChem (CID 118710929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).