2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

C18H17F3N6O3 — CID 69158154

IUPAC2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cnn(-c2cc(-c3cc4n(n3)CCCNC4=O)ccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N6O.C2HF3O2/c1-11-9-19-22(10-11)15-7-12(3-5-17-15)13-8-14-16(23)18-4-2-6-21(14)20-13;3-2(4,5)1(6)7/h3,5,7-10H,2,4,6H2,1H3,(H,18,23);(H,6,7)
InChIKeyYBZZIBLVSYRBNR-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.21
Rot. Bonds2

About 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69158154) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID69158154
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cnn(-c2cc(-c3cc4n(n3)CCCNC4=O)ccn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N6O.C2HF3O2/c1-11-9-19-22(10-11)15-7-12(3-5-17-15)13-8-14-16(23)18-4-2-6-21(14)20-13;3-2(4,5)1(6)7/h3,5,7-10H,2,4,6H2,1H3,(H,18,23);(H,6,7)
InChIKeyYBZZIBLVSYRBNR-UHFFFAOYSA-N
XLogP2.21
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (CID 69158154) is 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is Cc1cnn(-c2cc(-c3cc4n(n3)CCCNC4=O)ccn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YBZZIBLVSYRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O.C2HF3O2/c1-11-9-19-22(10-11)15-7-12(3-5-17-15)13-8-14-16(23)18-4-2-6-21(14)20-13;3-2(4,5)1(6)7/h3,5,7-10H,2,4,6H2,1H3,(H,18,23);(H,6,7).
What are the key properties of 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69158154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).