4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide

C19H18BrN5O5 — CID 177188039

IUPAC4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide
SMILESCCOc1n[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1Br
InChIInChI=1S/C19H18BrN5O5/c1-2-30-18-14(20)15(23-24-18)17(28)21-10-3-4-11-9(7-10)8-25(19(11)29)12-5-6-13(26)22-16(12)27/h3-4,7,12H,2,5-6,8H2,1H3,(H,21,28)(H,23,24)(H,22,26,27)
InChIKeyIDUQTRPLLJDWEF-UHFFFAOYSA-N
MW476.29 g/mol
LogP1.58
Rot. Bonds5

About 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide

4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide (PubChem CID 177188039) has the molecular formula C19H18BrN5O5 and a molecular weight of 476.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide
PubChem CID177188039
Molecular FormulaC19H18BrN5O5
Molecular Weight476.29 g/mol
Exact Mass475.05
IUPAC Name4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide
SMILESCCOc1n[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1Br
InChIInChI=1S/C19H18BrN5O5/c1-2-30-18-14(20)15(23-24-18)17(28)21-10-3-4-11-9(7-10)8-25(19(11)29)12-5-6-13(26)22-16(12)27/h3-4,7,12H,2,5-6,8H2,1H3,(H,21,28)(H,23,24)(H,22,26,27)
InChIKeyIDUQTRPLLJDWEF-UHFFFAOYSA-N
XLogP1.58
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4,5-dimethyl-1H-pyrrole-2-carboxamide
CID 177188047
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 177187864
6-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188070
3-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 177188016
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
5-acetamido-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethyl-1H-indole-2-carboxamide
CID 177188021
4-acetyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 177188105
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-5-methyl-1-phenylimidazole-4-carboxamide
CID 170628932
3-cyano-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrole-2-carboxamide
CID 177187855
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
CID 177188184
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-7-hydroxy-1H-indole-2-carboxamide
CID 177187886

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide (CID 177188039) is 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide is CCOc1n[nH]c(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1Br.
What is the InChIKey of 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide?
The InChIKey is IDUQTRPLLJDWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O5/c1-2-30-18-14(20)15(23-24-18)17(28)21-10-3-4-11-9(7-10)8-25(19(11)29)12-5-6-13(26)22-16(12)27/h3-4,7,12H,2,5-6,8H2,1H3,(H,21,28)(H,23,24)(H,22,26,27).
What are the key properties of 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide?
4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide has a molecular weight of 476.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-ethoxy-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 177188039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).