[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H23N3O4 — CID 2999220

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O4/c1-13-19(20(26)24(23(13)2)16-6-4-3-5-7-16)22-18(25)12-28-21(27)17-11-14-8-9-15(17)10-14/h3-9,14-15,17H,10-12H2,1-2H3,(H,22,25)
InChIKeyQXORCEWNUQJSFW-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.18
Rot. Bonds5

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 2999220) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID2999220
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O4/c1-13-19(20(26)24(23(13)2)16-6-4-3-5-7-16)22-18(25)12-28-21(27)17-11-14-8-9-15(17)10-14/h3-9,14-15,17H,10-12H2,1-2H3,(H,22,25)
InChIKeyQXORCEWNUQJSFW-UHFFFAOYSA-N
XLogP2.18
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 2999220) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QXORCEWNUQJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-19(20(26)24(23(13)2)16-6-4-3-5-7-16)22-18(25)12-28-21(27)17-11-14-8-9-15(17)10-14/h3-9,14-15,17H,10-12H2,1-2H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.18, 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] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 2999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).