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

C19H17FN2O2 — CID 164719455

IUPAC1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1
InChIInChI=1S/C19H17FN2O2/c1-14(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/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyQYXMTAQJGOGGJJ-CQSZACIVSA-N
MW324.36 g/mol
LogP4.10
Rot. Bonds6

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

1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde (PubChem CID 164719455) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
PubChem CID164719455
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1
InChIInChI=1S/C19H17FN2O2/c1-14(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/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyQYXMTAQJGOGGJJ-CQSZACIVSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.10
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 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde (CID 164719455) is 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1.
What is the InChIKey of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde?
The InChIKey is QYXMTAQJGOGGJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-14(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/h2-12,14H,13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde?
1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde has a molecular weight of 324.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 164719455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).