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

C15H26BrN5O3 — CID 162381943

IUPAC5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C7H11NO.C6H9BrN4O2.C2H6/c1-2-7(9)8-5-3-4-6-8;7-4-3(5(8)13)6(11-10-4)9-1-2-12;1-2/h2H,1,3-6H2;12H,1-2H2,(H2,8,13)(H2,9,10,11);1-2H3
InChIKeyDIXXEQNGWIIOBG-UHFFFAOYSA-N
MW404.31 g/mol
LogP1.50
Rot. Bonds5

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

5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162381943) has the molecular formula C15H26BrN5O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162381943
Molecular FormulaC15H26BrN5O3
Molecular Weight404.31 g/mol
Exact Mass403.12
IUPAC Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C7H11NO.C6H9BrN4O2.C2H6/c1-2-7(9)8-5-3-4-6-8;7-4-3(5(8)13)6(11-10-4)9-1-2-12;1-2/h2H,1,3-6H2;12H,1-2H2,(H2,8,13)(H2,9,10,11);1-2H3
InChIKeyDIXXEQNGWIIOBG-UHFFFAOYSA-N
XLogP1.50
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380723
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide
CID 162380724
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162380772
5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;pyrrolidine
CID 162380891
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380912
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;pyrrolidine
CID 162381350
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381393
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381397
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381432
5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381663
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162381943) is 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC.NC(=O)c1c(NCCO)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is DIXXEQNGWIIOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C6H9BrN4O2.C2H6/c1-2-7(9)8-5-3-4-6-8;7-4-3(5(8)13)6(11-10-4)9-1-2-12;1-2/h2H,1,3-6H2;12H,1-2H2,(H2,8,13)(H2,9,10,11);1-2H3.
What are the key properties of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 404.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162381943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).