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

C16H16Cl2FN3O — CID 130214560

IUPAC2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCl)C2
InChIInChI=1S/C16H16Cl2FN3O/c1-10-13-4-5-21(16(23)7-17)9-15(13)22(20-10)8-11-2-3-12(18)6-14(11)19/h2-3,6H,4-5,7-9H2,1H3
InChIKeyLYOYGPKSTZPHQK-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.16
Rot. Bonds3

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

2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 130214560) has the molecular formula C16H16Cl2FN3O and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID130214560
Molecular FormulaC16H16Cl2FN3O
Molecular Weight356.23 g/mol
Exact Mass355.07
IUPAC Name2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCl)C2
InChIInChI=1S/C16H16Cl2FN3O/c1-10-13-4-5-21(16(23)7-17)9-15(13)22(20-10)8-11-2-3-12(18)6-14(11)19/h2-3,6H,4-5,7-9H2,1H3
InChIKeyLYOYGPKSTZPHQK-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 130214560) is 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CCl)C2.
What is the InChIKey of 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is LYOYGPKSTZPHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O/c1-10-13-4-5-21(16(23)7-17)9-15(13)22(20-10)8-11-2-3-12(18)6-14(11)19/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 356.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 130214560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).