N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H8ClF6N5OS — CID 2821219

IUPACN-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C16H8ClF6N5OS/c17-8-3-1-2-4-9(8)25-14(30)27-13(29)7-6-24-28-11(16(21,22)23)5-10(15(18,19)20)26-12(7)28/h1-6H,(H2,25,27,29,30)
InChIKeyTYDQSKMGAVYNJB-UHFFFAOYSA-N
MW467.78 g/mol
LogP4.55
Rot. Bonds2

About N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2821219) has the molecular formula C16H8ClF6N5OS and a molecular weight of 467.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2821219
Molecular FormulaC16H8ClF6N5OS
Molecular Weight467.78 g/mol
Exact Mass467.00
IUPAC NameN-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C16H8ClF6N5OS/c17-8-3-1-2-4-9(8)25-14(30)27-13(29)7-6-24-28-11(16(21,22)23)5-10(15(18,19)20)26-12(7)28/h1-6H,(H2,25,27,29,30)
InChIKeyTYDQSKMGAVYNJB-UHFFFAOYSA-N
XLogP4.55
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2821219) is N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC(=S)Nc1ccccc1Cl)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12.
What is the InChIKey of N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TYDQSKMGAVYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N5OS/c17-8-3-1-2-4-9(8)25-14(30)27-13(29)7-6-24-28-11(16(21,22)23)5-10(15(18,19)20)26-12(7)28/h1-6H,(H2,25,27,29,30).
What are the key properties of N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 467.78 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)carbamothioyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2821219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).