5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C13H18BrN5O3 — CID 162381459

IUPAC5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC
InChIInChI=1S/C13H18BrN5O3/c1-3-9(20)18-5-7(4-8(18)6-22-2)19-12(15)10(13(16)21)11(14)17-19/h3,7-8H,1,4-6,15H2,2H3,(H2,16,21)/t7-,8+/m0/s1
InChIKeyNSGWATBYWVYCSI-JGVFFNPUSA-N
MW372.22 g/mol
LogP0.30
Rot. Bonds5

About 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381459) has the molecular formula C13H18BrN5O3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381459
Molecular FormulaC13H18BrN5O3
Molecular Weight372.22 g/mol
Exact Mass371.06
IUPAC Name5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC
InChIInChI=1S/C13H18BrN5O3/c1-3-9(20)18-5-7(4-8(18)6-22-2)19-12(15)10(13(16)21)11(14)17-19/h3,7-8H,1,4-6,15H2,2H3,(H2,16,21)/t7-,8+/m0/s1
InChIKeyNSGWATBYWVYCSI-JGVFFNPUSA-N
XLogP0.30
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380871
5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164034136
5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164780268
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380808
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380912
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380922
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381012
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381120
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
CID 162381127

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381459) is 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC.
What is the InChIKey of 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is NSGWATBYWVYCSI-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H18BrN5O3/c1-3-9(20)18-5-7(4-8(18)6-22-2)19-12(15)10(13(16)21)11(14)17-19/h3,7-8H,1,4-6,15H2,2H3,(H2,16,21)/t7-,8+/m0/s1.
What are the key properties of 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).