4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C9H7F3N4O3 — CID 175933866

IUPAC4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2cn[nH]c2)nc[nH]1
InChIInChI=1S/C7H6N4O.C2HF3O2/c12-7-1-6(8-4-9-7)5-2-10-11-3-5;3-2(4,5)1(6)7/h1-4H,(H,10,11)(H,8,9,12);(H,6,7)
InChIKeyMONAGJQKHOGQAC-UHFFFAOYSA-N
MW276.17 g/mol
LogP0.79
Rot. Bonds1

About 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 175933866) has the molecular formula C9H7F3N4O3 and a molecular weight of 276.17 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID175933866
Molecular FormulaC9H7F3N4O3
Molecular Weight276.17 g/mol
Exact Mass276.05
IUPAC Name4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(-c2cn[nH]c2)nc[nH]1
InChIInChI=1S/C7H6N4O.C2HF3O2/c12-7-1-6(8-4-9-7)5-2-10-11-3-5;3-2(4,5)1(6)7/h1-4H,(H,10,11)(H,8,9,12);(H,6,7)
InChIKeyMONAGJQKHOGQAC-UHFFFAOYSA-N
XLogP0.79
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
CID 137296964
4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
CID 166701141
5-methyl-4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one
CID 170571459
4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;hydrochloride
CID 175933857

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 175933866) is 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(-c2cn[nH]c2)nc[nH]1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is MONAGJQKHOGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O.C2HF3O2/c12-7-1-6(8-4-9-7)5-2-10-11-3-5;3-2(4,5)1(6)7/h1-4H,(H,10,11)(H,8,9,12);(H,6,7).
What are the key properties of 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 276.17 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175933866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).