6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C30H29F3N4O — CID 23646179

IUPAC6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCCc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIInChI=1S/C30H29F3N4O/c1-4-20-9-13-24(14-10-20)37-27-26(28(34-37)30(31,32)33)17-18-36(29(27)38)23-15-11-21(12-16-23)25-8-6-5-7-22(25)19-35(2)3/h5-16H,4,17-19H2,1-3H3
InChIKeyJMGINPKJPSJGBU-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.39
Rot. Bonds6

About 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646179) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID23646179
Molecular FormulaC30H29F3N4O
Molecular Weight518.58 g/mol
Exact Mass518.23
IUPAC Name6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCCc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIInChI=1S/C30H29F3N4O/c1-4-20-9-13-24(14-10-20)37-27-26(28(34-37)30(31,32)33)17-18-36(29(27)38)23-15-11-21(12-16-23)25-8-6-5-7-22(25)19-35(2)3/h5-16H,4,17-19H2,1-3H3
InChIKeyJMGINPKJPSJGBU-UHFFFAOYSA-N
XLogP6.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646179) is 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CCc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1.
What is the InChIKey of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is JMGINPKJPSJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-4-20-9-13-24(14-10-20)37-27-26(28(34-37)30(31,32)33)17-18-36(29(27)38)23-15-11-21(12-16-23)25-8-6-5-7-22(25)19-35(2)3/h5-16H,4,17-19H2,1-3H3.
What are the key properties of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 518.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-ethylphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).