5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C17H15F3N5O4S2- — CID 174225032

IUPAC5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1ccc(C2(NS(=O)[O-])CC2)nc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H16F3N5O4S2/c1-2-31(28,29)11-3-4-12(16(6-7-16)24-30(26)27)22-15(11)10-5-8-25-14(21-10)9-13(23-25)17(18,19)20/h3-5,8-9,24H,2,6-7H2,1H3,(H,26,27)/p-1
InChIKeyCUVWEDFKXULEOL-UHFFFAOYSA-M
MW474.47 g/mol
LogP1.98
Rot. Bonds6

About 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 174225032) has the molecular formula C17H15F3N5O4S2- and a molecular weight of 474.47 g/mol. Its IUPAC name is 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID174225032
Molecular FormulaC17H15F3N5O4S2-
Molecular Weight474.47 g/mol
Exact Mass474.05
IUPAC Name5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1ccc(C2(NS(=O)[O-])CC2)nc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H16F3N5O4S2/c1-2-31(28,29)11-3-4-12(16(6-7-16)24-30(26)27)22-15(11)10-5-8-25-14(21-10)9-13(23-25)17(18,19)20/h3-5,8-9,24H,2,6-7H2,1H3,(H,26,27)/p-1
InChIKeyCUVWEDFKXULEOL-UHFFFAOYSA-M
XLogP1.98
TPSA129.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylsulfonyl-6-methoxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834252
N-cyclopropyl-5-ethylsulfonyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-2-amine
CID 166171981
5-(3-ethylsulfonyl-6-propan-2-yloxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834271
5-ethylsulfonyl-N,N-dimethyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-3-amine
CID 156834337
5-(3-ethylsulfonyl-5-pyrimidin-5-yl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834309
5-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834187
5-[5-ethylsulfonyl-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834194
5-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-[5-ethylsulfonyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 174225036
2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168854033
4-(4-chlorophenyl)-2-[3-ethylsulfonyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156834173
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 155730506
5-[3-ethylsulfanyl-5-(4-fluorophenyl)-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834262

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 174225032) is 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1ccc(C2(NS(=O)[O-])CC2)nc1-c1ccn2nc(C(F)(F)F)cc2n1.
What is the InChIKey of 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is CUVWEDFKXULEOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F3N5O4S2/c1-2-31(28,29)11-3-4-12(16(6-7-16)24-30(26)27)22-15(11)10-5-8-25-14(21-10)9-13(23-25)17(18,19)20/h3-5,8-9,24H,2,6-7H2,1H3,(H,26,27)/p-1.
What are the key properties of 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 474.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethylsulfonyl-6-[1-(sulfinatoamino)cyclopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 174225032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).