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

C18H13BrF3N5S — CID 86625600

IUPACN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyDGGICHXNUYPALU-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.46
Rot. Bonds4

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

N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625600) has the molecular formula C18H13BrF3N5S and a molecular weight of 468.30 g/mol. Its IUPAC name is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625600
Molecular FormulaC18H13BrF3N5S
Molecular Weight468.30 g/mol
Exact Mass467.00
IUPAC NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyDGGICHXNUYPALU-UHFFFAOYSA-N
XLogP4.46
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.46
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

1-[(5-Bromopyridin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-b]pyridine
CID 155389377
3-Bromo-2-(4-methylphenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 17924711
4-Bromo-1-(4-fluorophenyl)-1H-pyrazolo[3,4-c]pyridine
CID 59278460
N-[2-(6-Bromo-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylbenzamide
CID 68705547
N-[2-(6-Bromo-7-methyl-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625597
N-[2-(6-Bromo-7-methyl-2H-[1,2,3]triazolo[4,5-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625598
N-[2-(6-Chloro-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86625599
N-[2-(6-Bromo-5-methoxy-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86641832
N-[1-Cyano-2-(5,6-dibromo-2H-pyrazolo[4,3-b]pyridin-2-yl)-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86641833
N-[2-(5-Bromo-2H-pyrazolo[3,4-c]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86641837
N-[2-(7-Bromo-2H-pyrazolo[3,4-c]pyridin-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethylthiobenzamide
CID 86641839
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
CID 87544089

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625600) is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is DGGICHXNUYPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5S/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28).
What are the key properties of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 468.30 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).