(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C16H19FIN3 — CID 177358989

IUPAC(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1cc(-n2nc3c(c2I)[C@H](C)N(C)CC3)cc(C)c1F
InChIInChI=1S/C16H19FIN3/c1-9-7-12(8-10(2)15(9)17)21-16(18)14-11(3)20(4)6-5-13(14)19-21/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyCQBSHJDBYDQVGE-NSHDSACASA-N
MW399.25 g/mol
LogP3.78
Rot. Bonds1

About (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 177358989) has the molecular formula C16H19FIN3 and a molecular weight of 399.25 g/mol. Its IUPAC name is (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID177358989
Molecular FormulaC16H19FIN3
Molecular Weight399.25 g/mol
Exact Mass399.06
IUPAC Name(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1cc(-n2nc3c(c2I)[C@H](C)N(C)CC3)cc(C)c1F
InChIInChI=1S/C16H19FIN3/c1-9-7-12(8-10(2)15(9)17)21-16(18)14-11(3)20(4)6-5-13(14)19-21/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyCQBSHJDBYDQVGE-NSHDSACASA-N
XLogP3.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 177358989) is (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1cc(-n2nc3c(c2I)[C@H](C)N(C)CC3)cc(C)c1F.
What is the InChIKey of (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is CQBSHJDBYDQVGE-NSHDSACASA-N. The full InChI is InChI=1S/C16H19FIN3/c1-9-7-12(8-10(2)15(9)17)21-16(18)14-11(3)20(4)6-5-13(14)19-21/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 399.25 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-iodo-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 177358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).