6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one

C14H12N6O — CID 135774124

IUPAC6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one
SMILESCn1cc(-c2[nH]c3cc(N)cc4c3c2C=NNC4=O)cn1
InChIInChI=1S/C14H12N6O/c1-20-6-7(4-17-20)13-10-5-16-19-14(21)9-2-8(15)3-11(18-13)12(9)10/h2-6,18H,15H2,1H3,(H,19,21)
InChIKeyRJGIXPHWGVEZNI-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.23
Rot. Bonds1

About 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one

6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one (PubChem CID 135774124) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one.

Molecular Properties

Compound Name6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one
PubChem CID135774124
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one
SMILESCn1cc(-c2[nH]c3cc(N)cc4c3c2C=NNC4=O)cn1
InChIInChI=1S/C14H12N6O/c1-20-6-7(4-17-20)13-10-5-16-19-14(21)9-2-8(15)3-11(18-13)12(9)10/h2-6,18H,15H2,1H3,(H,19,21)
InChIKeyRJGIXPHWGVEZNI-UHFFFAOYSA-N
XLogP1.23
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one?
The IUPAC name of 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one (CID 135774124) is 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one.
What is the SMILES notation for 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one?
The canonical SMILES for 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one is Cn1cc(-c2[nH]c3cc(N)cc4c3c2C=NNC4=O)cn1.
What is the InChIKey of 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one?
The InChIKey is RJGIXPHWGVEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-20-6-7(4-17-20)13-10-5-16-19-14(21)9-2-8(15)3-11(18-13)12(9)10/h2-6,18H,15H2,1H3,(H,19,21).
What are the key properties of 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one?
6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one has a molecular weight of 280.29 g/mol, XLogP of 1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-methylpyrazol-4-yl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one is sourced from PubChem (CID 135774124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).