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

C14H16F3N5O3S — CID 171692408

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(NC(=O)C2CNCc3ccnn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5OS.C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);(H,6,7)
InChIKeyDVWUCINUSNAZBU-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.64
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171692408) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 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;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;2,2,2-trifluoroacetic acid
PubChem CID171692408
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1csc(NC(=O)C2CNCc3ccnn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N5OS.C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);(H,6,7)
InChIKeyDVWUCINUSNAZBU-UHFFFAOYSA-N
XLogP1.64
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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;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;2,2,2-trifluoroacetic acid (CID 171692408) is N-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxamide;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;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;2,2,2-trifluoroacetic acid is Cc1csc(NC(=O)C2CNCc3ccnn3C2)n1.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;2,2,2-trifluoroacetic acid?
The InChIKey is DVWUCINUSNAZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS.C2HF3O2/c1-8-7-19-12(15-8)16-11(18)9-4-13-5-10-2-3-14-17(10)6-9;3-2(4,5)1(6)7/h2-3,7,9,13H,4-6H2,1H3,(H,15,16,18);(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 391.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).