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

C19H15ClF3N5OS — CID 86625592

IUPACN-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1c2ncc(Cl)cc2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3N5OS/c1-18(9-24,26-16(30)11-3-5-12(6-4-11)19(21,22)23)10-28-17(29-2)15-14(27-28)7-13(20)8-25-15/h3-8H,10H2,1-2H3,(H,26,30)
InChIKeyATWUPLITKZQTKS-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.36
Rot. Bonds5

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

N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625592) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625592
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC NameN-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCOc1c2ncc(Cl)cc2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF3N5OS/c1-18(9-24,26-16(30)11-3-5-12(6-4-11)19(21,22)23)10-28-17(29-2)15-14(27-28)7-13(20)8-25-15/h3-8H,10H2,1-2H3,(H,26,30)
InChIKeyATWUPLITKZQTKS-UHFFFAOYSA-N
XLogP4.36
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.36
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 N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625592) is N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is COc1c2ncc(Cl)cc2nn1CC(C)(C#N)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ATWUPLITKZQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c1-18(9-24,26-16(30)11-3-5-12(6-4-11)19(21,22)23)10-28-17(29-2)15-14(27-28)7-13(20)8-25-15/h3-8H,10H2,1-2H3,(H,26,30).
What are the key properties of N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 453.88 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).