(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C13H11ClFIN2O — CID 142592470

IUPAC(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESC[C@H]1Cc2c(c(I)nn2-c2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C13H11ClFIN2O/c1-7-4-12-9(6-19-7)13(16)17-18(12)8-2-3-11(15)10(14)5-8/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1
InChIKeyKASPEEFZDAZDJG-ZETCQYMHSA-N
MW392.60 g/mol
LogP3.73
Rot. Bonds1

About (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 142592470) has the molecular formula C13H11ClFIN2O and a molecular weight of 392.60 g/mol. Its IUPAC name is (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID142592470
Molecular FormulaC13H11ClFIN2O
Molecular Weight392.60 g/mol
Exact Mass391.96
IUPAC Name(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESC[C@H]1Cc2c(c(I)nn2-c2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C13H11ClFIN2O/c1-7-4-12-9(6-19-7)13(16)17-18(12)8-2-3-11(15)10(14)5-8/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1
InChIKeyKASPEEFZDAZDJG-ZETCQYMHSA-N
XLogP3.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 53.73
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 (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 142592470) is (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is C[C@H]1Cc2c(c(I)nn2-c2ccc(F)c(Cl)c2)CO1.
What is the InChIKey of (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is KASPEEFZDAZDJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11ClFIN2O/c1-7-4-12-9(6-19-7)13(16)17-18(12)8-2-3-11(15)10(14)5-8/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1.
What are the key properties of (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 392.60 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 142592470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).