[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate

C10H10BrN3O3S — CID 130354107

IUPAC[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/c1ccn2ncc(Br)c2n1
InChIInChI=1S/C10H10BrN3O3S/c1-18(15,16)17-6-2-3-8-4-5-14-10(13-8)9(11)7-12-14/h2-5,7H,6H2,1H3/b3-2+
InChIKeyNFLRWDFDQWKUPA-NSCUHMNNSA-N
MW332.18 g/mol
LogP1.48
Rot. Bonds4

About [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate

[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate (PubChem CID 130354107) has the molecular formula C10H10BrN3O3S and a molecular weight of 332.18 g/mol. Its IUPAC name is [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate
PubChem CID130354107
Molecular FormulaC10H10BrN3O3S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C=C/c1ccn2ncc(Br)c2n1
InChIInChI=1S/C10H10BrN3O3S/c1-18(15,16)17-6-2-3-8-4-5-14-10(13-8)9(11)7-12-14/h2-5,7H,6H2,1H3/b3-2+
InChIKeyNFLRWDFDQWKUPA-NSCUHMNNSA-N
XLogP1.48
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate?
The IUPAC name of [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate (CID 130354107) is [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate is CS(=O)(=O)OC/C=C/c1ccn2ncc(Br)c2n1.
What is the InChIKey of [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate?
The InChIKey is NFLRWDFDQWKUPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10BrN3O3S/c1-18(15,16)17-6-2-3-8-4-5-14-10(13-8)9(11)7-12-14/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate?
[(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate has a molecular weight of 332.18 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)prop-2-enyl] methanesulfonate is sourced from PubChem (CID 130354107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).