3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C22H19N5O5 — CID 2363621

IUPAC3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N5O5/c1-13-18(21(30)27(25(13)2)14-8-4-3-5-9-14)23-17(28)12-26-20(29)16-11-7-6-10-15(16)19(24-26)22(31)32/h3-11H,12H2,1-2H3,(H,23,28)(H,31,32)
InChIKeyPMSLMKMMVHGGQE-UHFFFAOYSA-N
MW433.42 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2363621) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2363621
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N5O5/c1-13-18(21(30)27(25(13)2)14-8-4-3-5-9-14)23-17(28)12-26-20(29)16-11-7-6-10-15(16)19(24-26)22(31)32/h3-11H,12H2,1-2H3,(H,23,28)(H,31,32)
InChIKeyPMSLMKMMVHGGQE-UHFFFAOYSA-N
XLogP1.53
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2363621) is 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PMSLMKMMVHGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-13-18(21(30)27(25(13)2)14-8-4-3-5-9-14)23-17(28)12-26-20(29)16-11-7-6-10-15(16)19(24-26)22(31)32/h3-11H,12H2,1-2H3,(H,23,28)(H,31,32).
What are the key properties of 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 433.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2363621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).