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

C22H18F5N3O — CID 71533127

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F5N3O/c1-13(31)29-9-8-20-18(12-29)21(14-2-5-16(6-3-14)22(25,26)27)28-30(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3
InChIKeyIYEALQIAFWUGMB-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.80
Rot. Bonds3

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

1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533127) has the molecular formula C22H18F5N3O and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533127
Molecular FormulaC22H18F5N3O
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F5N3O/c1-13(31)29-9-8-20-18(12-29)21(14-2-5-16(6-3-14)22(25,26)27)28-30(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3
InChIKeyIYEALQIAFWUGMB-UHFFFAOYSA-N
XLogP4.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533127) is 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is IYEALQIAFWUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O/c1-13(31)29-9-8-20-18(12-29)21(14-2-5-16(6-3-14)22(25,26)27)28-30(20)11-15-4-7-17(23)10-19(15)24/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 435.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).