ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate

C23H21N5O4 — CID 33256895

IUPACethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)Cn3ncc4ccccc4c3=O)c2)c1C
InChIInChI=1S/C23H21N5O4/c1-3-32-23(31)20-13-25-28(15(20)2)18-9-6-8-17(11-18)26-21(29)14-27-22(30)19-10-5-4-7-16(19)12-24-27/h4-13H,3,14H2,1-2H3,(H,26,29)
InChIKeyXFLZAHAGDGOQLV-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.71
Rot. Bonds6

About ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate (PubChem CID 33256895) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
PubChem CID33256895
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nameethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)Cn3ncc4ccccc4c3=O)c2)c1C
InChIInChI=1S/C23H21N5O4/c1-3-32-23(31)20-13-25-28(15(20)2)18-9-6-8-17(11-18)26-21(29)14-27-22(30)19-10-5-4-7-16(19)12-24-27/h4-13H,3,14H2,1-2H3,(H,26,29)
InChIKeyXFLZAHAGDGOQLV-UHFFFAOYSA-N
XLogP2.71
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
N-[3-(2-methoxyethoxy)phenyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55878594
ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606807
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CID 27687032
ethyl 5-methyl-1-[3-(pyrazine-2-carbonylamino)phenyl]pyrazole-4-carboxylate
CID 43068470
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325
ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 43068484
ethyl 5-methyl-1-[3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 33254821
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
CID 55574727
ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 51116612
ethyl 1-[4-[[3-(butanoylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55782932

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate (CID 33256895) is ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)Cn3ncc4ccccc4c3=O)c2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate?
The InChIKey is XFLZAHAGDGOQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-32-23(31)20-13-25-28(15(20)2)18-9-6-8-17(11-18)26-21(29)14-27-22(30)19-10-5-4-7-16(19)12-24-27/h4-13H,3,14H2,1-2H3,(H,26,29).
What are the key properties of ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 33256895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).