methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate

C16H16N4O4 — CID 730293

IUPACmethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O
InChIInChI=1S/C16H16N4O4/c1-10-14(19-9-12(21)13(17-19)16(23)24-3)15(22)20(18(10)2)11-7-5-4-6-8-11/h4-9,21H,1-3H3
InChIKeyCDBJAEOIVRHONM-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.16
Rot. Bonds3

About methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate

methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 730293) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID730293
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namemethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O
InChIInChI=1S/C16H16N4O4/c1-10-14(19-9-12(21)13(17-19)16(23)24-3)15(22)20(18(10)2)11-7-5-4-6-8-11/h4-9,21H,1-3H3
InChIKeyCDBJAEOIVRHONM-UHFFFAOYSA-N
XLogP1.16
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate (CID 730293) is methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate is COC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O.
What is the InChIKey of methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is CDBJAEOIVRHONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10-14(19-9-12(21)13(17-19)16(23)24-3)15(22)20(18(10)2)11-7-5-4-6-8-11/h4-9,21H,1-3H3.
What are the key properties of methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 730293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).