3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

C27H27F5N4O — CID 165051866

IUPAC3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC=Cc1cc(CC(F)F)nn1C.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1
InChIInChI=1S/C19H17F3N2O.C8H10F2N2/c1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-3-7-4-6(5-8(9)10)11-12(7)2/h2-11,13,19H,12H2,1H3;3-4,8H,1,5H2,2H3/t13-;/m1./s1
InChIKeyPUCSJCUALSQIRR-BTQNPOSSSA-N
MW518.53 g/mol
LogP7.10
Rot. Bonds9

About 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (PubChem CID 165051866) has the molecular formula C27H27F5N4O and a molecular weight of 518.53 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
PubChem CID165051866
Molecular FormulaC27H27F5N4O
Molecular Weight518.53 g/mol
Exact Mass518.21
IUPAC Name3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC=Cc1cc(CC(F)F)nn1C.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1
InChIInChI=1S/C19H17F3N2O.C8H10F2N2/c1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-3-7-4-6(5-8(9)10)11-12(7)2/h2-11,13,19H,12H2,1H3;3-4,8H,1,5H2,2H3/t13-;/m1./s1
InChIKeyPUCSJCUALSQIRR-BTQNPOSSSA-N
XLogP7.10
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-[(2-fluorophenyl)methoxy]-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 127027634
1'-((5-Methyl-1-phenyl-1H-pyrazol-4-yl)methyl)-3H-spiro[isobenzofuran-1,4'-piperidine]
CID 44561341
1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561370
1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561372
1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561373
1-Methyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methyl]indazole
CID 168275381
5-[[4-[(3,4-Difluorophenyl)methoxy]piperidin-1-yl]methyl]-1-methylindazole
CID 168296363
N,N-dimethyl-2-(1-phenyl-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-4-yl)ethanamine
CID 25060019
1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 25281901
2-[6-(3-Fluorophenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740141
1-(2-(3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2h)-yl)ethanone
CID 129883886
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 28732200

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The IUPAC name of 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (CID 165051866) is 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is C=Cc1cc(CC(F)F)nn1C.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The InChIKey is PUCSJCUALSQIRR-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H17F3N2O.C8H10F2N2/c1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-3-7-4-6(5-8(9)10)11-12(7)2/h2-11,13,19H,12H2,1H3;3-4,8H,1,5H2,2H3/t13-;/m1./s1.
What are the key properties of 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole has a molecular weight of 518.53 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is sourced from PubChem (CID 165051866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).