1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione

C19H18FN5S — CID 167130627

IUPAC1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione
SMILESCC(=S)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(N)c3)c2C1
InChIInChI=1S/C19H18FN5S/c1-12(26)24-8-9-25-16(11-24)18(14-6-7-22-17(21)10-14)19(23-25)13-2-4-15(20)5-3-13/h2-7,10H,8-9,11H2,1H3,(H2,21,22)
InChIKeyTYMRNPJKHXIHSW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.50
Rot. Bonds2

About 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione

1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione (PubChem CID 167130627) has the molecular formula C19H18FN5S and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione.

Molecular Properties

Compound Name1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione
PubChem CID167130627
Molecular FormulaC19H18FN5S
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Name1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione
SMILESCC(=S)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(N)c3)c2C1
InChIInChI=1S/C19H18FN5S/c1-12(26)24-8-9-25-16(11-24)18(14-6-7-22-17(21)10-14)19(23-25)13-2-4-15(20)5-3-13/h2-7,10H,8-9,11H2,1H3,(H2,21,22)
InChIKeyTYMRNPJKHXIHSW-UHFFFAOYSA-N
XLogP3.50
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyridin-2-amine
CID 167130352
(4-fluorophenyl)-[2-(4-fluorophenyl)-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 167130400
N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-cyclopropylacetamide
CID 167130311
3-(dimethylamino)-1-[2-(4-fluorophenyl)-3-[2-(trideuteriomethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 172687958
4-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrimidin-2-amine
CID 166068461
N-[4-[2-(4-fluorophenyl)-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 170327423
1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
CID 170327905
N-[2-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]oxan-4-yl]acetamide
CID 176877374
1-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 166068445
N-[4-[5-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]acetamide
CID 167130345
1-[2-(4-fluorophenyl)-3-(2-methyl-3H-[1,2]oxazolo[4,5-b]pyridin-7-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 168801160
N-[4-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 176877371

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione?
The IUPAC name of 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione (CID 167130627) is 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione.
What is the SMILES notation for 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione?
The canonical SMILES for 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione is CC(=S)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc(N)c3)c2C1.
What is the InChIKey of 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione?
The InChIKey is TYMRNPJKHXIHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5S/c1-12(26)24-8-9-25-16(11-24)18(14-6-7-22-17(21)10-14)19(23-25)13-2-4-15(20)5-3-13/h2-7,10H,8-9,11H2,1H3,(H2,21,22).
What are the key properties of 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione?
1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione has a molecular weight of 367.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione is sourced from PubChem (CID 167130627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).