(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C13H14BrN3OS — CID 95615201

IUPAC(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESC[C@H]1C[C@H](C)n2nccc2N1C(=O)c1sccc1Br
InChIInChI=1S/C13H14BrN3OS/c1-8-7-9(2)17-11(3-5-15-17)16(8)13(18)12-10(14)4-6-19-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyYWSYBGNBZQABEB-IUCAKERBSA-N
MW340.25 g/mol
LogP3.71
Rot. Bonds1

About (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 95615201) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID95615201
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESC[C@H]1C[C@H](C)n2nccc2N1C(=O)c1sccc1Br
InChIInChI=1S/C13H14BrN3OS/c1-8-7-9(2)17-11(3-5-15-17)16(8)13(18)12-10(14)4-6-19-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyYWSYBGNBZQABEB-IUCAKERBSA-N
XLogP3.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone 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 (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 95615201) is (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is C[C@H]1C[C@H](C)n2nccc2N1C(=O)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is YWSYBGNBZQABEB-IUCAKERBSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8-7-9(2)17-11(3-5-15-17)16(8)13(18)12-10(14)4-6-19-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
(3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 340.25 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 95615201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).