1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine

C18H22F3N3 — CID 150860821

IUPAC1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine
SMILESCC1=CC(C2(C(F)(F)F)C=CC=CC2)c2c(C(C)C)nn(C)c2N1
InChIInChI=1S/C18H22F3N3/c1-11(2)15-14-13(10-12(3)22-16(14)24(4)23-15)17(18(19,20)21)8-6-5-7-9-17/h5-8,10-11,13,22H,9H2,1-4H3
InChIKeyKRZFHEIGEGAPIX-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.02
Rot. Bonds2

About 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine

1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine (PubChem CID 150860821) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine
PubChem CID150860821
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine
SMILESCC1=CC(C2(C(F)(F)F)C=CC=CC2)c2c(C(C)C)nn(C)c2N1
InChIInChI=1S/C18H22F3N3/c1-11(2)15-14-13(10-12(3)22-16(14)24(4)23-15)17(18(19,20)21)8-6-5-7-9-17/h5-8,10-11,13,22H,9H2,1-4H3
InChIKeyKRZFHEIGEGAPIX-UHFFFAOYSA-N
XLogP5.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine?
The IUPAC name of 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine (CID 150860821) is 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine?
The canonical SMILES for 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine is CC1=CC(C2(C(F)(F)F)C=CC=CC2)c2c(C(C)C)nn(C)c2N1.
What is the InChIKey of 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine?
The InChIKey is KRZFHEIGEGAPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-11(2)15-14-13(10-12(3)22-16(14)24(4)23-15)17(18(19,20)21)8-6-5-7-9-17/h5-8,10-11,13,22H,9H2,1-4H3.
What are the key properties of 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine?
1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine has a molecular weight of 337.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-propan-2-yl-4-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,7-dihydropyrazolo[5,4-b]pyridine is sourced from PubChem (CID 150860821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).