5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one

C19H33BrN6O3 — CID 162381663

IUPAC5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCN2CCOCC2)n[nH]c1Br
InChIInChI=1S/C10H16BrN5O2.C7H11NO.C2H6/c11-8-7(9(12)17)10(15-14-8)13-1-2-16-3-5-18-6-4-16;1-2-7(9)8-5-3-4-6-8;1-2/h1-6H2,(H2,12,17)(H2,13,14,15);2H,1,3-6H2;1-2H3
InChIKeyIEFZDESQCKIOIB-UHFFFAOYSA-N
MW473.42 g/mol
LogP1.84
Rot. Bonds6

About 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one

5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162381663) has the molecular formula C19H33BrN6O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162381663
Molecular FormulaC19H33BrN6O3
Molecular Weight473.42 g/mol
Exact Mass472.18
IUPAC Name5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCN2CCOCC2)n[nH]c1Br
InChIInChI=1S/C10H16BrN5O2.C7H11NO.C2H6/c11-8-7(9(12)17)10(15-14-8)13-1-2-16-3-5-18-6-4-16;1-2-7(9)8-5-3-4-6-8;1-2/h1-6H2,(H2,12,17)(H2,13,14,15);2H,1,3-6H2;1-2H3
InChIKeyIEFZDESQCKIOIB-UHFFFAOYSA-N
XLogP1.84
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162381663) is 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCN2CCOCC2)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is IEFZDESQCKIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5O2.C7H11NO.C2H6/c11-8-7(9(12)17)10(15-14-8)13-1-2-16-3-5-18-6-4-16;1-2-7(9)8-5-3-4-6-8;1-2/h1-6H2,(H2,12,17)(H2,13,14,15);2H,1,3-6H2;1-2H3.
What are the key properties of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 473.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162381663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).