1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide

C22H21N7O2 — CID 130338876

IUPAC1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21
InChIInChI=1S/C22H21N7O2/c1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30)/t13-/m1/s1
InChIKeyRYXBMTGXOUKWGQ-CYBMUJFWSA-N
MW415.46 g/mol
LogP2.42
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide

1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide (PubChem CID 130338876) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide
PubChem CID130338876
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21
InChIInChI=1S/C22H21N7O2/c1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30)/t13-/m1/s1
InChIKeyRYXBMTGXOUKWGQ-CYBMUJFWSA-N
XLogP2.42
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide (CID 130338876) is 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide?
The InChIKey is RYXBMTGXOUKWGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14/h2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30)/t13-/m1/s1.
What are the key properties of 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide?
1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 130338876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).