6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one

C21H18F3N3O2 — CID 134808932

IUPAC6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
SMILESCOc1ccc(CN2Cc3[nH]nc(-c4cccc(C(F)(F)F)c4)c3CC2=O)cc1
InChIInChI=1S/C21H18F3N3O2/c1-29-16-7-5-13(6-8-16)11-27-12-18-17(10-19(27)28)20(26-25-18)14-3-2-4-15(9-14)21(22,23)24/h2-9H,10-12H2,1H3,(H,25,26)
InChIKeyPDUYTXMCXJDSNA-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.19
Rot. Bonds4

About 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one

6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one (PubChem CID 134808932) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
PubChem CID134808932
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
SMILESCOc1ccc(CN2Cc3[nH]nc(-c4cccc(C(F)(F)F)c4)c3CC2=O)cc1
InChIInChI=1S/C21H18F3N3O2/c1-29-16-7-5-13(6-8-16)11-27-12-18-17(10-19(27)28)20(26-25-18)14-3-2-4-15(9-14)21(22,23)24/h2-9H,10-12H2,1H3,(H,25,26)
InChIKeyPDUYTXMCXJDSNA-UHFFFAOYSA-N
XLogP4.19
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one (CID 134808932) is 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one is COc1ccc(CN2Cc3[nH]nc(-c4cccc(C(F)(F)F)c4)c3CC2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one?
The InChIKey is PDUYTXMCXJDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-29-16-7-5-13(6-8-16)11-27-12-18-17(10-19(27)28)20(26-25-18)14-3-2-4-15(9-14)21(22,23)24/h2-9H,10-12H2,1H3,(H,25,26).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one?
6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one has a molecular weight of 401.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one is sourced from PubChem (CID 134808932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).