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

C20H17F3N2O2 — CID 164719594

IUPAC3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O
InChIInChI=1S/C20H17F3N2O2/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/h2-11,13,20H,12H2,1H3/t13-/m1/s1
InChIKeyYAFWWYUAIRZJQG-CYBMUJFWSA-N
MW374.36 g/mol
LogP5.04
Rot. Bonds7

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

3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde (PubChem CID 164719594) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde
PubChem CID164719594
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C=O
InChIInChI=1S/C20H17F3N2O2/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/h2-11,13,20H,12H2,1H3/t13-/m1/s1
InChIKeyYAFWWYUAIRZJQG-CYBMUJFWSA-N
XLogP5.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde (CID 164719594) is 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde is 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-5-carbaldehyde?
The InChIKey is YAFWWYUAIRZJQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F3N2O2/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/h2-11,13,20H,12H2,1H3/t13-/m1/s1.
What are the key properties of 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde?
3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde has a molecular weight of 374.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 164719594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).