ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

C29H32F3N5O4 — CID 170713484

IUPACethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCC.CNc1ccc(OC)c(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(C3CC(OC(F)(F)F)C3)cc1)CC2
InChIInChI=1S/C18H16F3N3O3.C9H10N2O.C2H6/c19-18(20,21)27-15-7-12(8-15)11-1-3-14(4-2-11)23-5-6-24-16(17(23)26)13(10-25)9-22-24;1-11-8-3-4-9(12-2)7(5-8)6-10;1-2/h1-4,9-10,12,15H,5-8H2;3-5,11H,1-2H3;1-2H3
InChIKeyGPTRCEPVXHGQOO-UHFFFAOYSA-N
MW571.60 g/mol
LogP5.77
Rot. Bonds6

About ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 170713484) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID170713484
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Nameethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCC.CNc1ccc(OC)c(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(C3CC(OC(F)(F)F)C3)cc1)CC2
InChIInChI=1S/C18H16F3N3O3.C9H10N2O.C2H6/c19-18(20,21)27-15-7-12(8-15)11-1-3-14(4-2-11)23-5-6-24-16(17(23)26)13(10-25)9-22-24;1-11-8-3-4-9(12-2)7(5-8)6-10;1-2/h1-4,9-10,12,15H,5-8H2;3-5,11H,1-2H3;1-2H3
InChIKeyGPTRCEPVXHGQOO-UHFFFAOYSA-N
XLogP5.77
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 170713484) is ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is CC.CNc1ccc(OC)c(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(C3CC(OC(F)(F)F)C3)cc1)CC2.
What is the InChIKey of ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is GPTRCEPVXHGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3.C9H10N2O.C2H6/c19-18(20,21)27-15-7-12(8-15)11-1-3-14(4-2-11)23-5-6-24-16(17(23)26)13(10-25)9-22-24;1-11-8-3-4-9(12-2)7(5-8)6-10;1-2/h1-4,9-10,12,15H,5-8H2;3-5,11H,1-2H3;1-2H3.
What are the key properties of ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 571.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 170713484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).