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

C13H16BrF2N5O3 — CID 162380871

IUPAC5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC(F)F
InChIInChI=1S/C13H16BrF2N5O3/c1-2-8(22)20-4-6(3-7(20)5-24-13(15)16)21-11(17)9(12(18)23)10(14)19-21/h2,6-7,13H,1,3-5,17H2,(H2,18,23)/t6?,7-/m1/s1
InChIKeyVKOAOWAVBOALSL-COBSHVIPSA-N
MW408.20 g/mol
LogP0.89
Rot. Bonds6

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

5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380871) has the molecular formula C13H16BrF2N5O3 and a molecular weight of 408.20 g/mol. Its IUPAC name is 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162380871
Molecular FormulaC13H16BrF2N5O3
Molecular Weight408.20 g/mol
Exact Mass407.04
IUPAC Name5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC(F)F
InChIInChI=1S/C13H16BrF2N5O3/c1-2-8(22)20-4-6(3-7(20)5-24-13(15)16)21-11(17)9(12(18)23)10(14)19-21/h2,6-7,13H,1,3-5,17H2,(H2,18,23)/t6?,7-/m1/s1
InChIKeyVKOAOWAVBOALSL-COBSHVIPSA-N
XLogP0.89
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380871) is 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C[C@@H]1COC(F)F.
What is the InChIKey of 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is VKOAOWAVBOALSL-COBSHVIPSA-N. The full InChI is InChI=1S/C13H16BrF2N5O3/c1-2-8(22)20-4-6(3-7(20)5-24-13(15)16)21-11(17)9(12(18)23)10(14)19-21/h2,6-7,13H,1,3-5,17H2,(H2,18,23)/t6?,7-/m1/s1.
What are the key properties of 5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 408.20 g/mol, XLogP of 0.89, 6 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-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).