4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

C23H21F3N6O3 — CID 170712865

IUPAC4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCNc1ccnc(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(COCC(F)(F)F)cc1)CC2
InChIInChI=1S/C16H14F3N3O3.C7H7N3/c17-16(18,19)10-25-9-11-1-3-13(4-2-11)21-5-6-22-14(15(21)24)12(8-23)7-20-22;1-9-6-2-3-10-7(4-6)5-8/h1-4,7-8H,5-6,9-10H2;2-4H,1H3,(H,9,10)
InChIKeyPPPVRUBBQCCISP-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.43
Rot. Bonds6

About 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 170712865) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID170712865
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESCNc1ccnc(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(COCC(F)(F)F)cc1)CC2
InChIInChI=1S/C16H14F3N3O3.C7H7N3/c17-16(18,19)10-25-9-11-1-3-13(4-2-11)21-5-6-22-14(15(21)24)12(8-23)7-20-22;1-9-6-2-3-10-7(4-6)5-8/h1-4,7-8H,5-6,9-10H2;2-4H,1H3,(H,9,10)
InChIKeyPPPVRUBBQCCISP-UHFFFAOYSA-N
XLogP3.43
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 170712865) is 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is CNc1ccnc(C#N)c1.O=Cc1cnn2c1C(=O)N(c1ccc(COCC(F)(F)F)cc1)CC2.
What is the InChIKey of 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is PPPVRUBBQCCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3.C7H7N3/c17-16(18,19)10-25-9-11-1-3-13(4-2-11)21-5-6-22-14(15(21)24)12(8-23)7-20-22;1-9-6-2-3-10-7(4-6)5-8/h1-4,7-8H,5-6,9-10H2;2-4H,1H3,(H,9,10).
What are the key properties of 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 486.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 170712865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).