3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C14H12F3N9O6 — CID 24849878

IUPAC3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)O)[nH]n3)[nH]n2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11N9O4.C2HF3O2/c13-7-1-4(16-19-7)10(22)14-8-2-5(17-20-8)11(23)15-9-3-6(12(24)25)18-21-9;3-2(4,5)1(6)7/h1-3H,(H,24,25)(H3,13,16,19)(H2,14,17,20,22)(H2,15,18,21,23);(H,6,7)
InChIKeyPNVYIGDINWGVHL-UHFFFAOYSA-N
MW459.30 g/mol
LogP0.27
Rot. Bonds5

About 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 24849878) has the molecular formula C14H12F3N9O6 and a molecular weight of 459.30 g/mol. Its IUPAC name is 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID24849878
Molecular FormulaC14H12F3N9O6
Molecular Weight459.30 g/mol
Exact Mass459.09
IUPAC Name3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)O)[nH]n3)[nH]n2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11N9O4.C2HF3O2/c13-7-1-4(16-19-7)10(22)14-8-2-5(17-20-8)11(23)15-9-3-6(12(24)25)18-21-9;3-2(4,5)1(6)7/h1-3H,(H,24,25)(H3,13,16,19)(H2,14,17,20,22)(H2,15,18,21,23);(H,6,7)
InChIKeyPNVYIGDINWGVHL-UHFFFAOYSA-N
XLogP0.27
TPSA244.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 50.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid 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 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 24849878) is 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)O)[nH]n3)[nH]n2)[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PNVYIGDINWGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N9O4.C2HF3O2/c13-7-1-4(16-19-7)10(22)14-8-2-5(17-20-8)11(23)15-9-3-6(12(24)25)18-21-9;3-2(4,5)1(6)7/h1-3H,(H,24,25)(H3,13,16,19)(H2,14,17,20,22)(H2,15,18,21,23);(H,6,7).
What are the key properties of 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.30 g/mol, XLogP of 0.27, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24849878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).