3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

C12H16BrN5O2 — CID 162381159

IUPAC3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2NC)C1
InChIInChI=1S/C12H16BrN5O2/c1-3-8(19)17-5-4-7(6-17)18-12(15-2)9(11(14)20)10(13)16-18/h3,7,15H,1,4-6H2,2H3,(H2,14,20)
InChIKeyLVNOHIPCLQZTPZ-UHFFFAOYSA-N
MW342.20 g/mol
LogP0.75
Rot. Bonds4

About 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (PubChem CID 162381159) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
PubChem CID162381159
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2NC)C1
InChIInChI=1S/C12H16BrN5O2/c1-3-8(19)17-5-4-7(6-17)18-12(15-2)9(11(14)20)10(13)16-18/h3,7,15H,1,4-6H2,2H3,(H2,14,20)
InChIKeyLVNOHIPCLQZTPZ-UHFFFAOYSA-N
XLogP0.75
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-1-methyl-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 53539136
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
tert-butyl (S)-3-(5-amino-3-bromo-4-carbamoyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734878
Tert-butyl 3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734879
(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
CID 139343029
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
CID 162380607
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380608
3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380639
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380650
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162380772
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (CID 162381159) is 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2NC)C1.
What is the InChIKey of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is LVNOHIPCLQZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-3-8(19)17-5-4-7(6-17)18-12(15-2)9(11(14)20)10(13)16-18/h3,7,15H,1,4-6H2,2H3,(H2,14,20).
What are the key properties of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 342.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162381159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).