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

C20H18ClN3O4 — CID 2428835

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN3O4/c1-13-18(19(26)24(23(13)2)14-8-4-3-5-9-14)22-17(25)12-28-20(27)15-10-6-7-11-16(15)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyVPQHFISODCGVQC-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.93
Rot. Bonds5

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 2428835) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID2428835
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN3O4/c1-13-18(19(26)24(23(13)2)14-8-4-3-5-9-14)22-17(25)12-28-20(27)15-10-6-7-11-16(15)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyVPQHFISODCGVQC-UHFFFAOYSA-N
XLogP2.93
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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] 2-chlorobenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate (CID 2428835) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate is Cc1c(NC(=O)COC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is VPQHFISODCGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-18(19(26)24(23(13)2)14-8-4-3-5-9-14)22-17(25)12-28-20(27)15-10-6-7-11-16(15)21/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 399.83 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-chlorobenzoate is sourced from PubChem (CID 2428835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).