N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

C18H18F9N5O7S — CID 155832992

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1csc(NC(=O)C2CNCc3ccnn3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5OS.3C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3*3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);3*(H,6,7)
InChIKeyWRYOJDJGCDLGNR-UHFFFAOYSA-N
MW619.42 g/mol
LogP2.91
Rot. Bonds2

About N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155832992) has the molecular formula C18H18F9N5O7S and a molecular weight of 619.42 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155832992
Molecular FormulaC18H18F9N5O7S
Molecular Weight619.42 g/mol
Exact Mass619.08
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1csc(NC(=O)C2CNCc3ccnn3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5OS.3C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3*3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);3*(H,6,7)
InChIKeyWRYOJDJGCDLGNR-UHFFFAOYSA-N
XLogP2.91
TPSA183.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.42
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155832992) is N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1csc(NC(=O)C2CNCc3ccnn3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WRYOJDJGCDLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS.3C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3*3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);3*(H,6,7).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 619.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).