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

C21H18ClF3N4O — CID 71533029

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C21H18ClF3N4O/c1-13(30)28-8-7-18-17(12-28)20(15-3-2-4-16(9-15)21(23,24)25)27-29(18)11-14-5-6-19(22)26-10-14/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyBXZUCXUWIUBPSF-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.57
Rot. Bonds3

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

1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533029) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533029
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C21H18ClF3N4O/c1-13(30)28-8-7-18-17(12-28)20(15-3-2-4-16(9-15)21(23,24)25)27-29(18)11-14-5-6-19(22)26-10-14/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyBXZUCXUWIUBPSF-UHFFFAOYSA-N
XLogP4.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533029) is 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(Cl)nc2)C1.
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is BXZUCXUWIUBPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c1-13(30)28-8-7-18-17(12-28)20(15-3-2-4-16(9-15)21(23,24)25)27-29(18)11-14-5-6-19(22)26-10-14/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 434.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).