[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H32F2N4O2 — CID 164620722

IUPAC[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(F)c(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C26H32F2N4O2/c1-26(2,3)24-16-22(19-14-21(28)23(34-5)15-20(19)27)32(29-24)18-8-6-17(7-9-18)25(33)31-12-10-30(4)11-13-31/h6-9,14-15,22H,10-13,16H2,1-5H3
InChIKeyAFJJSGHHIMYMGC-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.71
Rot. Bonds4

About [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164620722) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164620722
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(F)c(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C26H32F2N4O2/c1-26(2,3)24-16-22(19-14-21(28)23(34-5)15-20(19)27)32(29-24)18-8-6-17(7-9-18)25(33)31-12-10-30(4)11-13-31/h6-9,14-15,22H,10-13,16H2,1-5H3
InChIKeyAFJJSGHHIMYMGC-UHFFFAOYSA-N
XLogP4.71
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164622052
4-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 4609705
4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 2952426
N-ethyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 164609673
N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide
CID 164610273
[4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164610360
[4-[3-(4-Methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164611751
4-[5-Tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615472
4-[5-Tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616114
[4-[3-(3-Fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164618519
4-[5-Tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619153
4-[3-(3-Fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619268

Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164620722) is [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(F)c(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F.
What is the InChIKey of [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AFJJSGHHIMYMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-26(2,3)24-16-22(19-14-21(28)23(34-5)15-20(19)27)32(29-24)18-8-6-17(7-9-18)25(33)31-12-10-30(4)11-13-31/h6-9,14-15,22H,10-13,16H2,1-5H3.
What are the key properties of [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 470.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164620722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).