4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde

C38H35F2IN4O4 — CID 165002057

IUPAC4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1I.O=Cc1ccn[nH]1
InChIInChI=1S/C19H17FN2O2.C15H14FIO.C4H4N2O/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;1-11(14-9-13(16)7-8-15(14)17)18-10-12-5-3-2-4-6-12;7-3-4-1-2-5-6-4/h2-12,14H,13H2,1H3;2-9,11H,10H2,1H3;1-3H,(H,5,6)/t14-;11-;/m11./s1
InChIKeyIKBKSDKZKHWESQ-XDSULFLRSA-N
MW776.62 g/mol
LogP9.03
Rot. Bonds11

About 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde

4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde (PubChem CID 165002057) has the molecular formula C38H35F2IN4O4 and a molecular weight of 776.62 g/mol. Its IUPAC name is 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
PubChem CID165002057
Molecular FormulaC38H35F2IN4O4
Molecular Weight776.62 g/mol
Exact Mass776.17
IUPAC Name4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1I.O=Cc1ccn[nH]1
InChIInChI=1S/C19H17FN2O2.C15H14FIO.C4H4N2O/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;1-11(14-9-13(16)7-8-15(14)17)18-10-12-5-3-2-4-6-12;7-3-4-1-2-5-6-4/h2-12,14H,13H2,1H3;2-9,11H,10H2,1H3;1-3H,(H,5,6)/t14-;11-;/m11./s1
InChIKeyIKBKSDKZKHWESQ-XDSULFLRSA-N
XLogP9.03
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.62
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde
CID 164719455
1-[4-Fluoro-2-(1-phenylmethoxyethyl)phenyl]pyrazole-3-carbaldehyde
CID 175413239
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
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 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde?
The IUPAC name of 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) is 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C=O)n1.C[C@@H](OCc1ccccc1)c1cc(F)ccc1I.O=Cc1ccn[nH]1.
What is the InChIKey of 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde?
The InChIKey is IKBKSDKZKHWESQ-XDSULFLRSA-N. The full InChI is InChI=1S/C19H17FN2O2.C15H14FIO.C4H4N2O/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;1-11(14-9-13(16)7-8-15(14)17)18-10-12-5-3-2-4-6-12;7-3-4-1-2-5-6-4/h2-12,14H,13H2,1H3;2-9,11H,10H2,1H3;1-3H,(H,5,6)/t14-;11-;/m11./s1.
What are the key properties of 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde?
4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde has a molecular weight of 776.62 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-iodo-2-[(1R)-1-phenylmethoxyethyl]benzene;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole-3-carbaldehyde;1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 165002057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).