5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C21H37BrN6O4 — CID 162380996

About 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380996) has the molecular formula C21H37BrN6O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162380996
• Molecular Formula: C21H37BrN6O4
• Molecular Weight: 517.47 g/mol
• Exact Mass: 516.21
• IUPAC Name: 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCCN2CCOCC2)n[nH]c1Br
• InChI: InChI=1S/C10H16BrN5O2.C9H15NO2.C2H6/c11-8-7(9(12)17)10(15-14-8)13-1-2-16-3-5-18-6-4-16;1-3-9(11)10-6-4-5-8(10)7-12-2;1-2/h1-6H2,(H2,12,17)(H2,13,14,15);3,8H,1,4-7H2,2H3;1-2H3
• InChIKey: YHGFITVISIBXJE-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 125.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380996) is 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.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-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YHGFITVISIBXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5O2.C9H15NO2.C2H6/c11-8-7(9(12)17)10(15-14-8)13-1-2-16-3-5-18-6-4-16;1-3-9(11)10-6-4-5-8(10)7-12-2;1-2/h1-6H2,(H2,12,17)(H2,13,14,15);3,8H,1,4-7H2,2H3;1-2H3.

What are the key properties of 5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 517.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).