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

C18H16F3N5O3 — CID 69158686

IUPAC2-(2-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCCn2nc(-c3ccnc(-n4cccc4)c3)cc21
InChIInChI=1S/C16H15N5O.C2HF3O2/c22-16-14-11-13(19-21(14)9-3-5-18-16)12-4-6-17-15(10-12)20-7-1-2-8-20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11H,3,5,9H2,(H,18,22);(H,6,7)
InChIKeySMHFQEONIXXKIY-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.50
Rot. Bonds2

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

2-(2-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 69158686) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-(2-pyrrol-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-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID69158686
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name2-(2-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCCn2nc(-c3ccnc(-n4cccc4)c3)cc21
InChIInChI=1S/C16H15N5O.C2HF3O2/c22-16-14-11-13(19-21(14)9-3-5-18-16)12-4-6-17-15(10-12)20-7-1-2-8-20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11H,3,5,9H2,(H,18,22);(H,6,7)
InChIKeySMHFQEONIXXKIY-UHFFFAOYSA-N
XLogP2.50
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrol-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-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (CID 69158686) is 2-(2-pyrrol-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-pyrrol-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-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCCn2nc(-c3ccnc(-n4cccc4)c3)cc21.
What is the InChIKey of 2-(2-pyrrol-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 SMHFQEONIXXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O.C2HF3O2/c22-16-14-11-13(19-21(14)9-3-5-18-16)12-4-6-17-15(10-12)20-7-1-2-8-20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11H,3,5,9H2,(H,18,22);(H,6,7).
What are the key properties of 2-(2-pyrrol-1-yl-4-pyridinyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
2-(2-pyrrol-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 407.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrol-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 69158686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).