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

C17H30BrN5O4 — CID 162380723

IUPAC5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C6H9BrN4O2.C2H6/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;1-2/h3,8H,1,4-7H2,2H3;12H,1-2H2,(H2,8,13)(H2,9,10,11);1-2H3
InChIKeyVESXAWOPOJLKNB-UHFFFAOYSA-N
MW448.36 g/mol
LogP1.51
Rot. Bonds7

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

5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380723) has the molecular formula C17H30BrN5O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162380723
Molecular FormulaC17H30BrN5O4
Molecular Weight448.36 g/mol
Exact Mass447.15
IUPAC Name5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCCO)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C6H9BrN4O2.C2H6/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;1-2/h3,8H,1,4-7H2,2H3;12H,1-2H2,(H2,8,13)(H2,9,10,11);1-2H3
InChIKeyVESXAWOPOJLKNB-UHFFFAOYSA-N
XLogP1.51
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 51.51
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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Related Compounds

5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)pyrrolidine
CID 162380628
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380912
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
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
CID 162381213
5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine
CID 162381245
3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381366
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381393
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381537
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381587
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
CID 162381590
5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381663
3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381680

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380723) is 5-bromo-3-(2-hydroxyethylamino)-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-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(2-hydroxyethylamino)-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(NCCO)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VESXAWOPOJLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C6H9BrN4O2.C2H6/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;1-2/h3,8H,1,4-7H2,2H3;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-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 448.36 g/mol, XLogP of 1.51, 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;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).