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

C15H14F3N9O6 — CID 70896376

IUPACmethyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)n[nH]3)n[nH]2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N9O4.C2HF3O2/c1-26-13(25)7-4-10(22-19-7)16-12(24)6-3-9(21-18-6)15-11(23)5-2-8(14)20-17-5;3-2(4,5)1(6)7/h2-4H,1H3,(H3,14,17,20)(H2,15,18,21,23)(H2,16,19,22,24);(H,6,7)
InChIKeyBMKXRVVRKFOYGS-UHFFFAOYSA-N
MW473.33 g/mol
LogP0.36
Rot. Bonds5

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

methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70896376) has the molecular formula C15H14F3N9O6 and a molecular weight of 473.33 g/mol. Its IUPAC name is methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70896376
Molecular FormulaC15H14F3N9O6
Molecular Weight473.33 g/mol
Exact Mass473.10
IUPAC Namemethyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)n[nH]3)n[nH]2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N9O4.C2HF3O2/c1-26-13(25)7-4-10(22-19-7)16-12(24)6-3-9(21-18-6)15-11(23)5-2-8(14)20-17-5;3-2(4,5)1(6)7/h2-4H,1H3,(H3,14,17,20)(H2,15,18,21,23)(H2,16,19,22,24);(H,6,7)
InChIKeyBMKXRVVRKFOYGS-UHFFFAOYSA-N
XLogP0.36
TPSA233.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 70896376) is methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)n[nH]3)n[nH]2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BMKXRVVRKFOYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N9O4.C2HF3O2/c1-26-13(25)7-4-10(22-19-7)16-12(24)6-3-9(21-18-6)15-11(23)5-2-8(14)20-17-5;3-2(4,5)1(6)7/h2-4H,1H3,(H3,14,17,20)(H2,15,18,21,23)(H2,16,19,22,24);(H,6,7).
What are the key properties of methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 473.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70896376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).