2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C18H16ClFIN5O — CID 86711685

IUPAC2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESCc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3
InChIKeySUGUBWPCRWPQTP-UHFFFAOYSA-N
MW499.72 g/mol
LogP3.75
Rot. Bonds3

About 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 86711685) has the molecular formula C18H16ClFIN5O and a molecular weight of 499.72 g/mol. Its IUPAC name is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
PubChem CID86711685
Molecular FormulaC18H16ClFIN5O
Molecular Weight499.72 g/mol
Exact Mass499.01
IUPAC Name2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESCc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3
InChIKeySUGUBWPCRWPQTP-UHFFFAOYSA-N
XLogP3.75
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 86711685) is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is Cc1c(Cl)c(I)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The InChIKey is SUGUBWPCRWPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFIN5O/c1-11-17(19)18(21)23-25(11)10-16(27)24-8-2-3-14-15(24)9-22-26(14)13-6-4-12(20)5-7-13/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 499.72 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 86711685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).