3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane

C43H48F7N5O3S — CID 165070931

IUPAC3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane
SMILESC.CCN(CC)S(F)(F)F.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1
InChIInChI=1S/C19H17F3N2O.C19H17FN2O2.C4H10F3NS.CH4/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;1-14(24-13-15-5-3-2-4-6-15)18-11-16(20)7-8-19(18)22-10-9-17(12-23)21-22;1-3-8(4-2)9(5,6)7;/h2-11,13,19H,12H2,1H3;2-12,14H,13H2,1H3;3-4H2,1-2H3;1H4/t13-;14-;;/m11../s1
InChIKeySSWQSNNZRIIVBP-DRUAOLIJSA-N
MW847.94 g/mol
LogP12.67
Rot. Bonds15

About 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane (PubChem CID 165070931) has the molecular formula C43H48F7N5O3S and a molecular weight of 847.94 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane
PubChem CID165070931
Molecular FormulaC43H48F7N5O3S
Molecular Weight847.94 g/mol
Exact Mass847.34
IUPAC Name3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane
SMILESC.CCN(CC)S(F)(F)F.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1
InChIInChI=1S/C19H17F3N2O.C19H17FN2O2.C4H10F3NS.CH4/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;1-14(24-13-15-5-3-2-4-6-15)18-11-16(20)7-8-19(18)22-10-9-17(12-23)21-22;1-3-8(4-2)9(5,6)7;/h2-11,13,19H,12H2,1H3;2-12,14H,13H2,1H3;3-4H2,1-2H3;1H4/t13-;14-;;/m11../s1
InChIKeySSWQSNNZRIIVBP-DRUAOLIJSA-N
XLogP12.67
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane with MolForge

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Related Compounds

1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
CID 164719455
3-(difluoromethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 164719603
1-[4-Fluoro-2-(1-phenylmethoxyethyl)phenyl]pyrazole-3-carbaldehyde
CID 175413239
Ethyl 1-phenyl-3-(2-phenylethyl)pyrazole-4-carboxylate;1-phenyl-3-(2-phenylethyl)pyrazole-4-carbaldehyde
CID 157840078
Cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 160749661
3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;N,N-dimethylformamide
CID 164949823
4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
CID 165002057
3-(2,2-difluoroethyl)-5-ethenyl-1-methylpyrazole;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 165051866

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane?
The IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane (CID 165070931) is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane?
The canonical SMILES for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane is C.CCN(CC)S(F)(F)F.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane?
The InChIKey is SSWQSNNZRIIVBP-DRUAOLIJSA-N. The full InChI is InChI=1S/C19H17F3N2O.C19H17FN2O2.C4H10F3NS.CH4/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;1-14(24-13-15-5-3-2-4-6-15)18-11-16(20)7-8-19(18)22-10-9-17(12-23)21-22;1-3-8(4-2)9(5,6)7;/h2-11,13,19H,12H2,1H3;2-12,14H,13H2,1H3;3-4H2,1-2H3;1H4/t13-;14-;;/m11../s1.
What are the key properties of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane?
3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane has a molecular weight of 847.94 g/mol, XLogP of 12.67, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane is sourced from PubChem (CID 165070931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).