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

C14H22BrN5O3 — CID 162380912

IUPAC5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(Br)c1C(N)=O
InChIInChI=1S/C9H15NO2.C5H7BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-8-5-2(4(7)11)3(6)9-10-5/h3,8H,1,4-7H2,2H3;1H3,(H2,7,11)(H2,8,9,10)
InChIKeyONXCUGWNEFXEQJ-UHFFFAOYSA-N
MW388.27 g/mol
LogP1.12
Rot. Bonds5

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

5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380912) has the molecular formula C14H22BrN5O3 and a molecular weight of 388.27 g/mol. Its IUPAC name is 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162380912
Molecular FormulaC14H22BrN5O3
Molecular Weight388.27 g/mol
Exact Mass387.09
IUPAC Name5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(Br)c1C(N)=O
InChIInChI=1S/C9H15NO2.C5H7BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-8-5-2(4(7)11)3(6)9-10-5/h3,8H,1,4-7H2,2H3;1H3,(H2,7,11)(H2,8,9,10)
InChIKeyONXCUGWNEFXEQJ-UHFFFAOYSA-N
XLogP1.12
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380723
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162380772
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-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381120
CID 162381137
CID 162381137
CID 162381194
CID 162381194
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-Amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381367
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381393
5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381459

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380912) is 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CNc1n[nH]c(Br)c1C(N)=O.
What is the InChIKey of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ONXCUGWNEFXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C5H7BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-8-5-2(4(7)11)3(6)9-10-5/h3,8H,1,4-7H2,2H3;1H3,(H2,7,11)(H2,8,9,10).
What are the key properties of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 388.27 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).