[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol

C14H19BrN4O2 — CID 118975227

IUPAC[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCCOc1ccn2ncc(Br)c2n1
InChIInChI=1S/C14H19BrN4O2/c15-12-9-16-19-7-4-13(17-14(12)19)21-8-2-6-18-5-1-3-11(18)10-20/h4,7,9,11,20H,1-3,5-6,8,10H2/t11-/m0/s1
InChIKeyDBPXVPFREPGXKX-NSHDSACASA-N
MW355.24 g/mol
LogP1.72
Rot. Bonds6

About [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol (PubChem CID 118975227) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol
PubChem CID118975227
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCCOc1ccn2ncc(Br)c2n1
InChIInChI=1S/C14H19BrN4O2/c15-12-9-16-19-7-4-13(17-14(12)19)21-8-2-6-18-5-1-3-11(18)10-20/h4,7,9,11,20H,1-3,5-6,8,10H2/t11-/m0/s1
InChIKeyDBPXVPFREPGXKX-NSHDSACASA-N
XLogP1.72
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol (CID 118975227) is [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCCOc1ccn2ncc(Br)c2n1.
What is the InChIKey of [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol?
The InChIKey is DBPXVPFREPGXKX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN4O2/c15-12-9-16-19-7-4-13(17-14(12)19)21-8-2-6-18-5-1-3-11(18)10-20/h4,7,9,11,20H,1-3,5-6,8,10H2/t11-/m0/s1.
What are the key properties of [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol has a molecular weight of 355.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypropyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 118975227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).