[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H20N4O4 — CID 2118393

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cccn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H20N4O4/c1-13-17(18(25)23(22(13)3)14-8-5-4-6-9-14)20-16(24)12-27-19(26)15-10-7-11-21(15)2/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyOOVXMPOLVTWTMK-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.62
Rot. Bonds5

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2118393) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2118393
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cccn2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H20N4O4/c1-13-17(18(25)23(22(13)3)14-8-5-4-6-9-14)20-16(24)12-27-19(26)15-10-7-11-21(15)2/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyOOVXMPOLVTWTMK-UHFFFAOYSA-N
XLogP1.62
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2118393) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1c(NC(=O)COC(=O)c2cccn2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is OOVXMPOLVTWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13-17(18(25)23(22(13)3)14-8-5-4-6-9-14)20-16(24)12-27-19(26)15-10-7-11-21(15)2/h4-11H,12H2,1-3H3,(H,20,24).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2118393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).