1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid

C15H14F3N3O4 — CID 87966716

IUPAC1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)Cn1ncc2ccc3oc(=O)ccc3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O2.C2HF3O2/c1-8(14)7-16-13-9(6-15-16)2-4-11-10(13)3-5-12(17)18-11;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyJOQMJWZNNIVAHX-QRPNPIFTSA-N
MW357.29 g/mol
LogP2.12
Rot. Bonds2

About 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid

1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid (PubChem CID 87966716) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid
PubChem CID87966716
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)Cn1ncc2ccc3oc(=O)ccc3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O2.C2HF3O2/c1-8(14)7-16-13-9(6-15-16)2-4-11-10(13)3-5-12(17)18-11;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/t8-;/m0./s1
InChIKeyJOQMJWZNNIVAHX-QRPNPIFTSA-N
XLogP2.12
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid (CID 87966716) is 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid is C[C@H](N)Cn1ncc2ccc3oc(=O)ccc3c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is JOQMJWZNNIVAHX-QRPNPIFTSA-N. The full InChI is InChI=1S/C13H13N3O2.C2HF3O2/c1-8(14)7-16-13-9(6-15-16)2-4-11-10(13)3-5-12(17)18-11;3-2(4,5)1(6)7/h2-6,8H,7,14H2,1H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid?
1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 357.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropyl]pyrano[2,3-g]indazol-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87966716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).