7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one

C25H30F3N5O3 — CID 86767195

IUPAC7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O3/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-9-7-31(8-10-32)6-2-5-25(26,27)28/h13-15,17-18H,2-12H2,1H3
InChIKeyCEPNOMVDCIEFQP-UHFFFAOYSA-N
MW505.54 g/mol
LogP3.28
Rot. Bonds5

About 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86767195) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID86767195
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O3/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-9-7-31(8-10-32)6-2-5-25(26,27)28/h13-15,17-18H,2-12H2,1H3
InChIKeyCEPNOMVDCIEFQP-UHFFFAOYSA-N
XLogP3.28
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-methyl-1-(oxan-4-yl)-8-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 76468622
8-[4-(ethoxymethyl)piperidine-1-carbonyl]-1-(oxan-4-yl)-7-(trifluoromethyl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 77179965
1-cyclobutyl-7-methyl-8-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 77386587
8-[4-(2,2-difluoroethoxy)piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767186
8-[4-[(2S)-2-fluoropropoxy]piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767187
8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767194
7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767199
1-cyclobutyl-7-ethyl-8-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767201
8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767202
7-methyl-1-(oxan-4-yl)-8-[4-[3-(trifluoromethoxy)propyl]piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767204
8-[4-(2,2-difluoropropoxy)piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767205
8-[4-[(2R)-2-fluoropropoxy]piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767206

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one (CID 86767195) is 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one is CC1=CC2=NC(=O)c3cnn(C4CCOCC4)c3C2=CC1C(=O)N1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is CEPNOMVDCIEFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-16-13-21-19(22-20(23(34)30-21)15-29-33(22)17-3-11-36-12-4-17)14-18(16)24(35)32-9-7-31(8-10-32)6-2-5-25(26,27)28/h13-15,17-18H,2-12H2,1H3.
What are the key properties of 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one?
7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 505.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(oxan-4-yl)-8-[4-(4,4,4-trifluorobutyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86767195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).