N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C19H15BrF3N5S — CID 86625597

IUPACN-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c(Br)cnc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C19H15BrF3N5S/c1-11-14(20)7-25-15-8-28(27-16(11)15)10-18(2,9-24)26-17(29)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29)
InChIKeyPKSRCNKWNWDYQH-UHFFFAOYSA-N
MW482.33 g/mol
LogP4.77
Rot. Bonds4

About N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625597) has the molecular formula C19H15BrF3N5S and a molecular weight of 482.33 g/mol. Its IUPAC name is N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625597
Molecular FormulaC19H15BrF3N5S
Molecular Weight482.33 g/mol
Exact Mass481.02
IUPAC NameN-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c(Br)cnc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C19H15BrF3N5S/c1-11-14(20)7-25-15-8-28(27-16(11)15)10-18(2,9-24)26-17(29)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29)
InChIKeyPKSRCNKWNWDYQH-UHFFFAOYSA-N
XLogP4.77
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625597) is N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is Cc1c(Br)cnc2cn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is PKSRCNKWNWDYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N5S/c1-11-14(20)7-25-15-8-28(27-16(11)15)10-18(2,9-24)26-17(29)12-3-5-13(6-4-12)19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 482.33 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).