5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine

C19H37BrN6O3 — CID 162381245

IUPAC5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine
SMILESCC.COCC1CCCN1.NC(=O)c1c(NCCCN2CCOCC2)n[nH]c1Br
InChIInChI=1S/C11H18BrN5O2.C6H13NO.C2H6/c12-9-8(10(13)18)11(16-15-9)14-2-1-3-17-4-6-19-7-5-17;1-8-5-6-3-2-4-7-6;1-2/h1-7H2,(H2,13,18)(H2,14,15,16);6-7H,2-5H2,1H3;1-2H3
InChIKeyMMTPGOAHVPFGSN-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.82
Rot. Bonds8

About 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine

5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine (PubChem CID 162381245) has the molecular formula C19H37BrN6O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine
PubChem CID162381245
Molecular FormulaC19H37BrN6O3
Molecular Weight477.45 g/mol
Exact Mass476.21
IUPAC Name5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine
SMILESCC.COCC1CCCN1.NC(=O)c1c(NCCCN2CCOCC2)n[nH]c1Br
InChIInChI=1S/C11H18BrN5O2.C6H13NO.C2H6/c12-9-8(10(13)18)11(16-15-9)14-2-1-3-17-4-6-19-7-5-17;1-8-5-6-3-2-4-7-6;1-2/h1-7H2,(H2,13,18)(H2,14,15,16);6-7H,2-5H2,1H3;1-2H3
InChIKeyMMTPGOAHVPFGSN-UHFFFAOYSA-N
XLogP1.82
TPSA117.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380723
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-(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)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride
CID 162381170
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
CID 162381171
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride
CID 162381343
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
CID 162381344
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-(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-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine?
The IUPAC name of 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine (CID 162381245) is 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine?
The canonical SMILES for 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine is CC.COCC1CCCN1.NC(=O)c1c(NCCCN2CCOCC2)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine?
The InChIKey is MMTPGOAHVPFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O2.C6H13NO.C2H6/c12-9-8(10(13)18)11(16-15-9)14-2-1-3-17-4-6-19-7-5-17;1-8-5-6-3-2-4-7-6;1-2/h1-7H2,(H2,13,18)(H2,14,15,16);6-7H,2-5H2,1H3;1-2H3.
What are the key properties of 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine?
5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine has a molecular weight of 477.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;ethane;2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 162381245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).