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

C22H18F5N3O2 — CID 71532978

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F5N3O2/c1-13(31)29-8-7-20-18(12-29)21(14-3-2-4-17(9-14)32-22(25,26)27)28-30(20)11-15-5-6-16(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyMDJCEMJPZUIZBR-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.68
Rot. Bonds4

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

1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71532978) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71532978
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F5N3O2/c1-13(31)29-8-7-20-18(12-29)21(14-3-2-4-17(9-14)32-22(25,26)27)28-30(20)11-15-5-6-16(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyMDJCEMJPZUIZBR-UHFFFAOYSA-N
XLogP4.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71532978) is 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(OC(F)(F)F)c3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is MDJCEMJPZUIZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c1-13(31)29-8-7-20-18(12-29)21(14-3-2-4-17(9-14)32-22(25,26)27)28-30(20)11-15-5-6-16(23)10-19(15)24/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 451.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71532978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).