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

C16H14ClF4N3O — CID 118561573

IUPAC2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C16H14ClF4N3O/c17-7-14(25)23-6-5-12-13(9-23)24(22-15(12)16(19,20)21)8-10-1-3-11(18)4-2-10/h1-4H,5-9H2
InChIKeyDUEHJUGZWSMCAR-UHFFFAOYSA-N
MW375.75 g/mol
LogP3.21
Rot. Bonds3

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

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 118561573) has the molecular formula C16H14ClF4N3O and a molecular weight of 375.75 g/mol. Its IUPAC name is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID118561573
Molecular FormulaC16H14ClF4N3O
Molecular Weight375.75 g/mol
Exact Mass375.08
IUPAC Name2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESO=C(CCl)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C16H14ClF4N3O/c17-7-14(25)23-6-5-12-13(9-23)24(22-15(12)16(19,20)21)8-10-1-3-11(18)4-2-10/h1-4H,5-9H2
InChIKeyDUEHJUGZWSMCAR-UHFFFAOYSA-N
XLogP3.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 53.21
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-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 118561573) is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is O=C(CCl)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is DUEHJUGZWSMCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O/c17-7-14(25)23-6-5-12-13(9-23)24(22-15(12)16(19,20)21)8-10-1-3-11(18)4-2-10/h1-4H,5-9H2.
What are the key properties of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 375.75 g/mol, XLogP of 3.21, 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-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 118561573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).