[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C27H21N5O4 — CID 4783344

IUPAC[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N5O4/c1-31-26(34)21-15-9-8-14-20(21)25(30-31)27(35)36-17-24(33)28-23-16-22(18-10-4-2-5-11-18)29-32(23)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,33)
InChIKeyUPNUOZFJRYLPIG-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.58
Rot. Bonds6

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4783344) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4783344
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C27H21N5O4/c1-31-26(34)21-15-9-8-14-20(21)25(30-31)27(35)36-17-24(33)28-23-16-22(18-10-4-2-5-11-18)29-32(23)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,33)
InChIKeyUPNUOZFJRYLPIG-UHFFFAOYSA-N
XLogP3.58
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4847057
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727925
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 4021384
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675414
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 2551883
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33358668
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641122
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4783344) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UPNUOZFJRYLPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-31-26(34)21-15-9-8-14-20(21)25(30-31)27(35)36-17-24(33)28-23-16-22(18-10-4-2-5-11-18)29-32(23)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,33).
What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4783344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).