[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H17N5O4 — CID 7542082

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H17N5O4/c1-9-14(10(2)22(3)21-9)18-13(23)8-26-17(25)15-11-6-4-5-7-12(11)16(24)20-19-15/h4-7H,8H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyXECCEDVVJXKURF-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.07
Rot. Bonds4

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7542082) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7542082
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H17N5O4/c1-9-14(10(2)22(3)21-9)18-13(23)8-26-17(25)15-11-6-4-5-7-12(11)16(24)20-19-15/h4-7H,8H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyXECCEDVVJXKURF-UHFFFAOYSA-N
XLogP1.07
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7542082) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is XECCEDVVJXKURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-9-14(10(2)22(3)21-9)18-13(23)8-26-17(25)15-11-6-4-5-7-12(11)16(24)20-19-15/h4-7H,8H2,1-3H3,(H,18,23)(H,20,24).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7542082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).