[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite

C12H14BrFN4O2S — CID 145062452

IUPAC[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite
SMILESO=C(NC1CCN(C(=O)c2cc(Br)nn2SF)C1)C1CC1
InChIInChI=1S/C12H14BrFN4O2S/c13-10-5-9(18(16-10)21-14)12(20)17-4-3-8(6-17)15-11(19)7-1-2-7/h5,7-8H,1-4,6H2,(H,15,19)
InChIKeyJNPSVQYTMTZGPQ-UHFFFAOYSA-N
MW377.24 g/mol
LogP1.77
Rot. Bonds4

About [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite

[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite (PubChem CID 145062452) has the molecular formula C12H14BrFN4O2S and a molecular weight of 377.24 g/mol. Its IUPAC name is [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite
PubChem CID145062452
Molecular FormulaC12H14BrFN4O2S
Molecular Weight377.24 g/mol
Exact Mass376.00
IUPAC Name[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite
SMILESO=C(NC1CCN(C(=O)c2cc(Br)nn2SF)C1)C1CC1
InChIInChI=1S/C12H14BrFN4O2S/c13-10-5-9(18(16-10)21-14)12(20)17-4-3-8(6-17)15-11(19)7-1-2-7/h5,7-8H,1-4,6H2,(H,15,19)
InChIKeyJNPSVQYTMTZGPQ-UHFFFAOYSA-N
XLogP1.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite?
The IUPAC name of [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite (CID 145062452) is [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite.
What is the SMILES notation for [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite?
The canonical SMILES for [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite is O=C(NC1CCN(C(=O)c2cc(Br)nn2SF)C1)C1CC1.
What is the InChIKey of [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite?
The InChIKey is JNPSVQYTMTZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O2S/c13-10-5-9(18(16-10)21-14)12(20)17-4-3-8(6-17)15-11(19)7-1-2-7/h5,7-8H,1-4,6H2,(H,15,19).
What are the key properties of [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite?
[3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite has a molecular weight of 377.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[3-(cyclopropanecarbonylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl] thiohypofluorite is sourced from PubChem (CID 145062452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).