2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride

C10H4ClF6N3OS — CID 629992

IUPAC2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)Cl
InChIInChI=1S/C10H4ClF6N3OS/c1-22-8-5(6(11)21)7-18-3(9(12,13)14)2-4(10(15,16)17)20(7)19-8/h2H,1H3
InChIKeySFWYCWVETTWSPP-UHFFFAOYSA-N
MW363.67 g/mol
LogP3.87
Rot. Bonds2

About 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride

2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride (PubChem CID 629992) has the molecular formula C10H4ClF6N3OS and a molecular weight of 363.67 g/mol. Its IUPAC name is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride.

Molecular Properties

Compound Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
PubChem CID629992
Molecular FormulaC10H4ClF6N3OS
Molecular Weight363.67 g/mol
Exact Mass362.97
IUPAC Name2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
SMILESCSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)Cl
InChIInChI=1S/C10H4ClF6N3OS/c1-22-8-5(6(11)21)7-18-3(9(12,13)14)2-4(10(15,16)17)20(7)19-8/h2H,1H3
InChIKeySFWYCWVETTWSPP-UHFFFAOYSA-N
XLogP3.87
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride?
The IUPAC name of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride (CID 629992) is 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride.
What is the SMILES notation for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride?
The canonical SMILES for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride is CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)Cl.
What is the InChIKey of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride?
The InChIKey is SFWYCWVETTWSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6N3OS/c1-22-8-5(6(11)21)7-18-3(9(12,13)14)2-4(10(15,16)17)20(7)19-8/h2H,1H3.
What are the key properties of 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride?
2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride has a molecular weight of 363.67 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride is sourced from PubChem (CID 629992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).