(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone

C28H28F4N4O2 — CID 78043728

IUPAC(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C28H28F4N4O2/c1-19-15-26(25(29)17-20-5-9-24(10-6-20)38-28(30,31)32)33-36(19)18-21-3-2-4-22(16-21)27(37)35-13-11-34(12-14-35)23-7-8-23/h2-6,9-10,15-17,23H,7-8,11-14,18H2,1H3
InChIKeyYXNYPWRQIUNSGK-UHFFFAOYSA-N
MW528.55 g/mol
LogP5.53
Rot. Bonds7

About (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone

(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone (PubChem CID 78043728) has the molecular formula C28H28F4N4O2 and a molecular weight of 528.55 g/mol. Its IUPAC name is (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone
PubChem CID78043728
Molecular FormulaC28H28F4N4O2
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC Name(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C28H28F4N4O2/c1-19-15-26(25(29)17-20-5-9-24(10-6-20)38-28(30,31)32)33-36(19)18-21-3-2-4-22(16-21)27(37)35-13-11-34(12-14-35)23-7-8-23/h2-6,9-10,15-17,23H,7-8,11-14,18H2,1H3
InChIKeyYXNYPWRQIUNSGK-UHFFFAOYSA-N
XLogP5.53
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78043720
1-benzyl-3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazole
CID 78041622
1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
CID 78041627
[1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
CID 78041340
1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 164577935
[1-[3-[[3-[(Z)-1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
CID 71235239
[3-(aminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 61439888
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645620
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone?
The IUPAC name of (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone (CID 78043728) is (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone is Cc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(C(=O)N2CCN(C3CC3)CC2)c1.
What is the InChIKey of (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone?
The InChIKey is YXNYPWRQIUNSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O2/c1-19-15-26(25(29)17-20-5-9-24(10-6-20)38-28(30,31)32)33-36(19)18-21-3-2-4-22(16-21)27(37)35-13-11-34(12-14-35)23-7-8-23/h2-6,9-10,15-17,23H,7-8,11-14,18H2,1H3.
What are the key properties of (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone?
(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone has a molecular weight of 528.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 78043728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).