3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde

C20H18ClFN2O3 — CID 164718741

IUPAC3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C=O)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-13(27-12-14-3-6-17(26-2)7-4-14)18-9-15(22)5-8-19(18)24-16(11-25)10-20(21)23-24/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyMYGJLSXICKFQRU-CYBMUJFWSA-N
MW388.83 g/mol
LogP4.76
Rot. Bonds7

About 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde

3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde (PubChem CID 164718741) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde
PubChem CID164718741
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C=O)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-13(27-12-14-3-6-17(26-2)7-4-14)18-9-15(22)5-8-19(18)24-16(11-25)10-20(21)23-24/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyMYGJLSXICKFQRU-CYBMUJFWSA-N
XLogP4.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde?
The IUPAC name of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde (CID 164718741) is 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C=O)cc1.
What is the InChIKey of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde?
The InChIKey is MYGJLSXICKFQRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-13(27-12-14-3-6-17(26-2)7-4-14)18-9-15(22)5-8-19(18)24-16(11-25)10-20(21)23-24/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde?
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde has a molecular weight of 388.83 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 164718741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).