1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine

C28H28F2N4O — CID 90728570

IUPAC1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
SMILESCOc1ccc(C(c2cn[nH]c2)N2CCN(C)CC2)cc1-c1ccc(-c2cc(F)ccc2F)cc1
InChIInChI=1S/C28H28F2N4O/c1-33-11-13-34(14-12-33)28(22-17-31-32-18-22)21-7-10-27(35-2)25(15-21)20-5-3-19(4-6-20)24-16-23(29)8-9-26(24)30/h3-10,15-18,28H,11-14H2,1-2H3,(H,31,32)
InChIKeyUGBZXZDRUPGEOO-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.37
Rot. Bonds6

About 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine

1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine (PubChem CID 90728570) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
PubChem CID90728570
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
SMILESCOc1ccc(C(c2cn[nH]c2)N2CCN(C)CC2)cc1-c1ccc(-c2cc(F)ccc2F)cc1
InChIInChI=1S/C28H28F2N4O/c1-33-11-13-34(14-12-33)28(22-17-31-32-18-22)21-7-10-27(35-2)25(15-21)20-5-3-19(4-6-20)24-16-23(29)8-9-26(24)30/h3-10,15-18,28H,11-14H2,1-2H3,(H,31,32)
InChIKeyUGBZXZDRUPGEOO-UHFFFAOYSA-N
XLogP5.37
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(2-fluorophenyl)-4-pyridin-4-ylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
CID 91148842
1-[[3-[4-(4-fluorophenyl)phenyl]-5-methylphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine
CID 90744527
1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]piperidin-4-one
CID 91467075
4-[[3-(2-fluorophenyl)phenyl]-pyrrolidin-1-ylmethyl]-1H-pyrazole
CID 91578755
1-[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 91037937
1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane
CID 11175409
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
2-chloro-3-[4-[(2,5-difluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 87069280
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
4-[4-(5-fluoro-2-methoxyphenyl)phenyl]morpholine
CID 131890518
4-[bis(4-fluorophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 4984483
2-fluoro-4-(5-fluoro-2-methoxyphenyl)phenol
CID 53219462

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine (CID 90728570) is 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine is COc1ccc(C(c2cn[nH]c2)N2CCN(C)CC2)cc1-c1ccc(-c2cc(F)ccc2F)cc1.
What is the InChIKey of 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
The InChIKey is UGBZXZDRUPGEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-33-11-13-34(14-12-33)28(22-17-31-32-18-22)21-7-10-27(35-2)25(15-21)20-5-3-19(4-6-20)24-16-23(29)8-9-26(24)30/h3-10,15-18,28H,11-14H2,1-2H3,(H,31,32).
What are the key properties of 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine?
1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine has a molecular weight of 474.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(2,5-difluorophenyl)phenyl]-4-methoxyphenyl]-(1H-pyrazol-4-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 90728570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).