2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C18H13F5N6O4S2 — CID 171925988

IUPAC2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNc1ncc(S(N)(=O)=O)s1.O=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C15H8F5N3O2.C3H5N3O2S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;4-3-6-1-2(9-3)10(5,7)8/h1-6,12H,(H,24,25);1H,(H2,4,6)(H2,5,7,8)
InChIKeyBDADDLQDXAUDSL-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.42
Rot. Bonds4

About 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 171925988) has the molecular formula C18H13F5N6O4S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID171925988
Molecular FormulaC18H13F5N6O4S2
Molecular Weight536.46 g/mol
Exact Mass536.04
IUPAC Name2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNc1ncc(S(N)(=O)=O)s1.O=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C15H8F5N3O2.C3H5N3O2S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;4-3-6-1-2(9-3)10(5,7)8/h1-6,12H,(H,24,25);1H,(H2,4,6)(H2,5,7,8)
InChIKeyBDADDLQDXAUDSL-UHFFFAOYSA-N
XLogP3.42
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 171925988) is 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Nc1ncc(S(N)(=O)=O)s1.O=C(O)c1cnn2c(C(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BDADDLQDXAUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3O2.C3H5N3O2S2/c16-12(17)11-5-10(7-1-3-8(4-2-7)15(18,19)20)22-13-9(14(24)25)6-21-23(11)13;4-3-6-1-2(9-3)10(5,7)8/h1-6,12H,(H,24,25);1H,(H2,4,6)(H2,5,7,8).
What are the key properties of 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 536.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-thiazole-5-sulfonamide;7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 171925988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).