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

C13H18BrN5O3 — CID 164780088

IUPAC5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-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]1C(C)O
InChIInChI=1S/C13H18BrN5O3/c1-3-9(21)18-5-7(4-8(18)6(2)20)19-12(15)10(13(16)22)11(14)17-19/h3,6-8,20H,1,4-5,15H2,2H3,(H2,16,22)/t6?,7-,8+/m0/s1
InChIKeyKWMRZASHQCAUMN-ZHFSPANRSA-N
MW372.22 g/mol
LogP0.04
Rot. Bonds4

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

5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 164780088) 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-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID164780088
Molecular FormulaC13H18BrN5O3
Molecular Weight372.22 g/mol
Exact Mass371.06
IUPAC Name5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-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]1C(C)O
InChIInChI=1S/C13H18BrN5O3/c1-3-9(21)18-5-7(4-8(18)6(2)20)19-12(15)10(13(16)22)11(14)17-19/h3,6-8,20H,1,4-5,15H2,2H3,(H2,16,22)/t6?,7-,8+/m0/s1
InChIKeyKWMRZASHQCAUMN-ZHFSPANRSA-N
XLogP0.04
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.04
H-Bond Donors ≤ 53
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-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 164780088) is 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-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]1C(C)O.
What is the InChIKey of 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KWMRZASHQCAUMN-ZHFSPANRSA-N. The full InChI is InChI=1S/C13H18BrN5O3/c1-3-9(21)18-5-7(4-8(18)6(2)20)19-12(15)10(13(16)22)11(14)17-19/h3,6-8,20H,1,4-5,15H2,2H3,(H2,16,22)/t6?,7-,8+/m0/s1.
What are the key properties of 5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-bromo-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 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-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164780088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).