2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H15BrF3N5OS — CID 160946950

IUPAC2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1nc2cn(CC(C)(C#N)c3cc(C(F)(F)F)ccc3C(N)=S)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5OS/c1-18(8-24,12-5-10(19(21,22)23)3-4-11(12)16(25)30)9-28-7-15-14(27-28)6-13(20)17(26-15)29-2/h3-7H,9H2,1-2H3,(H2,25,30)
InChIKeySVFZMEUAXGCYER-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.34
Rot. Bonds5

About 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 160946950) has the molecular formula C19H15BrF3N5OS and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID160946950
Molecular FormulaC19H15BrF3N5OS
Molecular Weight498.33 g/mol
Exact Mass497.01
IUPAC Name2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1nc2cn(CC(C)(C#N)c3cc(C(F)(F)F)ccc3C(N)=S)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5OS/c1-18(8-24,12-5-10(19(21,22)23)3-4-11(12)16(25)30)9-28-7-15-14(27-28)6-13(20)17(26-15)29-2/h3-7H,9H2,1-2H3,(H2,25,30)
InChIKeySVFZMEUAXGCYER-UHFFFAOYSA-N
XLogP4.34
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 160946950) is 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is COc1nc2cn(CC(C)(C#N)c3cc(C(F)(F)F)ccc3C(N)=S)nc2cc1Br.
What is the InChIKey of 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is SVFZMEUAXGCYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N5OS/c1-18(8-24,12-5-10(19(21,22)23)3-4-11(12)16(25)30)9-28-7-15-14(27-28)6-13(20)17(26-15)29-2/h3-7H,9H2,1-2H3,(H2,25,30).
What are the key properties of 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 498.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 160946950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).