3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C13H18BrN5O3 — CID 162381432

IUPAC3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCO)C1
InChIInChI=1S/C13H18BrN5O3/c1-2-9(21)18-5-3-8(7-18)19-13(16-4-6-20)10(12(15)22)11(14)17-19/h2,8,16,20H,1,3-7H2,(H2,15,22)/t8-/m0/s1
InChIKeySDAZINAOCFJCCL-QMMMGPOBSA-N
MW372.22 g/mol
LogP0.11
Rot. Bonds6

About 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381432) has the molecular formula C13H18BrN5O3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381432
Molecular FormulaC13H18BrN5O3
Molecular Weight372.22 g/mol
Exact Mass371.06
IUPAC Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCO)C1
InChIInChI=1S/C13H18BrN5O3/c1-2-9(21)18-5-3-8(7-18)19-13(16-4-6-20)10(12(15)22)11(14)17-19/h2,8,16,20H,1,3-7H2,(H2,15,22)/t8-/m0/s1
InChIKeySDAZINAOCFJCCL-QMMMGPOBSA-N
XLogP0.11
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 50.11
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 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381432) is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCO)C1.
What is the InChIKey of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is SDAZINAOCFJCCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18BrN5O3/c1-2-9(21)18-5-3-8(7-18)19-13(16-4-6-20)10(12(15)22)11(14)17-19/h2,8,16,20H,1,3-7H2,(H2,15,22)/t8-/m0/s1.
What are the key properties of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).