3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

C25H25F3N4O — CID 164719603

IUPAC3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/C25H25F3N4O/c1-3-31-15-19(14-29-31)11-21-13-23(25(27)28)30-32(21)24-10-9-20(26)12-22(24)17(2)33-16-18-7-5-4-6-8-18/h4-10,12-15,17,25H,3,11,16H2,1-2H3/t17-/m1/s1
InChIKeyJVKYWZGYMACZKC-QGZVFWFLSA-N
MW454.50 g/mol
LogP6.03
Rot. Bonds9

About 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (PubChem CID 164719603) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
PubChem CID164719603
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESCCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1
InChIInChI=1S/C25H25F3N4O/c1-3-31-15-19(14-29-31)11-21-13-23(25(27)28)30-32(21)24-10-9-20(26)12-22(24)17(2)33-16-18-7-5-4-6-8-18/h4-10,12-15,17,25H,3,11,16H2,1-2H3/t17-/m1/s1
InChIKeyJVKYWZGYMACZKC-QGZVFWFLSA-N
XLogP6.03
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164719548
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole
CID 164718542
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
1-(cyclopropylmethyl)-4-[[1-[4-fluoro-2-(1-phenylmethoxyethyl)phenyl]-3-methoxypyrazol-5-yl]methyl]triazole
CID 175413215
1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
CID 164719516
5-bromo-3-[(1R)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718959
(1R)-1-[2-[5-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164718834
5-bromo-3-[1-[2-[3-chloro-5-[(1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine;[1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;methane
CID 165087124
1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164997644
1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164988833
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-5-methylpyrazole
CID 164718746
[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate
CID 176507670

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (CID 164719603) is 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is CCn1cc(Cc2cc(C(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.
What is the InChIKey of 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The InChIKey is JVKYWZGYMACZKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-3-31-15-19(14-29-31)11-21-13-23(25(27)28)30-32(21)24-10-9-20(26)12-22(24)17(2)33-16-18-7-5-4-6-8-18/h4-10,12-15,17,25H,3,11,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole has a molecular weight of 454.50 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is sourced from PubChem (CID 164719603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).