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

C15H24BrN5O4 — CID 162381728

IUPAC5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C6H9BrN4O2/c1-3-9(11)10-6-4-5-8(10)7-12-2;7-4-3(5(8)13)6(11-10-4)9-1-2-12/h3,8H,1,4-7H2,2H3;12H,1-2H2,(H2,8,13)(H2,9,10,11)
InChIKeyHHHKGXZKZZIHNL-UHFFFAOYSA-N
MW418.29 g/mol
LogP0.49
Rot. Bonds7

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

5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381728) has the molecular formula C15H24BrN5O4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381728
Molecular FormulaC15H24BrN5O4
Molecular Weight418.29 g/mol
Exact Mass417.10
IUPAC Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C6H9BrN4O2/c1-3-9(11)10-6-4-5-8(10)7-12-2;7-4-3(5(8)13)6(11-10-4)9-1-2-12/h3,8H,1,4-7H2,2H3;12H,1-2H2,(H2,8,13)(H2,9,10,11)
InChIKeyHHHKGXZKZZIHNL-UHFFFAOYSA-N
XLogP0.49
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 50.49
H-Bond Donors ≤ 54
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-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381728) is 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.NC(=O)c1c(NCCO)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HHHKGXZKZZIHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C6H9BrN4O2/c1-3-9(11)10-6-4-5-8(10)7-12-2;7-4-3(5(8)13)6(11-10-4)9-1-2-12/h3,8H,1,4-7H2,2H3;12H,1-2H2,(H2,8,13)(H2,9,10,11).
What are the key properties of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 418.29 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).