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

C17H18N4O4 — CID 706004

IUPACethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O
InChIInChI=1S/C17H18N4O4/c1-4-25-17(24)14-13(22)10-20(18-14)15-11(2)19(3)21(16(15)23)12-8-6-5-7-9-12/h5-10,22H,4H2,1-3H3
InChIKeyQNYMTKQSRCUYJX-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.55
Rot. Bonds4

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

ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 706004) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID706004
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Nameethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O
InChIInChI=1S/C17H18N4O4/c1-4-25-17(24)14-13(22)10-20(18-14)15-11(2)19(3)21(16(15)23)12-8-6-5-7-9-12/h5-10,22H,4H2,1-3H3
InChIKeyQNYMTKQSRCUYJX-UHFFFAOYSA-N
XLogP1.55
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate (CID 706004) is ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1O.
What is the InChIKey of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is QNYMTKQSRCUYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-4-25-17(24)14-13(22)10-20(18-14)15-11(2)19(3)21(16(15)23)12-8-6-5-7-9-12/h5-10,22H,4H2,1-3H3.
What are the key properties of ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).