2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine

C19H21F3N8O2S — CID 149231458

IUPAC2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESCCC1(n2cc(-c3nc(C(=CN)/C=N/C)cn4nccc34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H21F3N8O2S/c1-3-18(11-28(12-18)33(31,32)19(20,21)22)30-9-14(8-26-30)17-16-4-5-25-29(16)10-15(27-17)13(6-23)7-24-2/h4-10H,3,11-12,23H2,1-2H3/b13-6?,24-7+
InChIKeyCKSAIFOZVKOQGU-ZPMGGJTESA-N
MW482.49 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine

2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 149231458) has the molecular formula C19H21F3N8O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID149231458
Molecular FormulaC19H21F3N8O2S
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESCCC1(n2cc(-c3nc(C(=CN)/C=N/C)cn4nccc34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H21F3N8O2S/c1-3-18(11-28(12-18)33(31,32)19(20,21)22)30-9-14(8-26-30)17-16-4-5-25-29(16)10-15(27-17)13(6-23)7-24-2/h4-10H,3,11-12,23H2,1-2H3/b13-6?,24-7+
InChIKeyCKSAIFOZVKOQGU-ZPMGGJTESA-N
XLogP1.86
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile
CID 176590231
4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile
CID 174064399
2-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(cyanomethyl)-6-azaspiro[3.4]octane-6-carbonitrile
CID 174064441
(Z)-3-imino-2-[4-[1-[(1R)-2-methylcyclopentyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-1-en-1-amine
CID 145095999
5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 140880394
(Z)-2-[4-[4-(methylaminomethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 168885224
N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine
CID 166736529
6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 174108958
2-(4-cyclohexylpyrazolo[1,5-a]pyrazin-6-yl)-3-cyclopentyliminoprop-1-en-1-amine
CID 174064545
propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158486001
tert-butyl N-[(3E,5E)-5-[1-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]pyrazolo[1,5-a]pyrazin-3-yl]ethenylamino]-6,7-dimethylnona-1,3,5-trien-3-yl]carbamate;uranium
CID 170635476
3-methylimino-2-(3-methylpyrazolo[1,5-a]pyridin-6-yl)prop-1-en-1-amine
CID 174021301

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine (CID 149231458) is 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine is CCC1(n2cc(-c3nc(C(=CN)/C=N/C)cn4nccc34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is CKSAIFOZVKOQGU-ZPMGGJTESA-N. The full InChI is InChI=1S/C19H21F3N8O2S/c1-3-18(11-28(12-18)33(31,32)19(20,21)22)30-9-14(8-26-30)17-16-4-5-25-29(16)10-15(27-17)13(6-23)7-24-2/h4-10H,3,11-12,23H2,1-2H3/b13-6?,24-7+.
What are the key properties of 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine?
2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 482.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 149231458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).