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

C42H41F6N5O4 — CID 164949823

IUPAC3-(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
SMILESCN(C)C=O.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O
InChIInChI=1S/C20H17F3N2O2.C19H17F3N2O.C3H7NO/c1-13(27-12-14-5-3-2-4-6-14)17-9-15(21)7-8-19(17)25-16(11-26)10-18(24-25)20(22)23;1-13(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;1-4(2)3-5/h2-11,13,20H,12H2,1H3;2-11,13,19H,12H2,1H3;3H,1-2H3/t2*13-;/m11./s1
InChIKeyAJIJFBMIRJKHQR-WFEKIRLUSA-N
MW793.81 g/mol
LogP9.97
Rot. Bonds14

About 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

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 (PubChem CID 164949823) has the molecular formula C42H41F6N5O4 and a molecular weight of 793.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID164949823
Molecular FormulaC42H41F6N5O4
Molecular Weight793.81 g/mol
Exact Mass793.31
IUPAC Name3-(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
SMILESCN(C)C=O.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O
InChIInChI=1S/C20H17F3N2O2.C19H17F3N2O.C3H7NO/c1-13(27-12-14-5-3-2-4-6-14)17-9-15(21)7-8-19(17)25-16(11-26)10-18(24-25)20(22)23;1-13(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;1-4(2)3-5/h2-11,13,20H,12H2,1H3;2-11,13,19H,12H2,1H3;3H,1-2H3/t2*13-;/m11./s1
InChIKeyAJIJFBMIRJKHQR-WFEKIRLUSA-N
XLogP9.97
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.81
LogP ≤ 59.97
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;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;N,N-dimethylformamide with MolForge

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Related Compounds

1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
CID 164719455
3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde
CID 164719594
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
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde;N,N-dimethylformamide
CID 164948315
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-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole;N-ethyl-N-(trifluoro-lambda4-sulfanyl)ethanamine;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;methane
CID 165070931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C=O.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O.
What is the InChIKey of 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?
The InChIKey is AJIJFBMIRJKHQR-WFEKIRLUSA-N. The full InChI is InChI=1S/C20H17F3N2O2.C19H17F3N2O.C3H7NO/c1-13(27-12-14-5-3-2-4-6-14)17-9-15(21)7-8-19(17)25-16(11-26)10-18(24-25)20(22)23;1-13(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;1-4(2)3-5/h2-11,13,20H,12H2,1H3;2-11,13,19H,12H2,1H3;3H,1-2H3/t2*13-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 793.81 g/mol, XLogP of 9.97, 14 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;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde;N,N-dimethylformamide is sourced from PubChem (CID 164949823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).