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

C17H21N3OS — CID 99103439

IUPAC[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)N2c3ccnn3[C@@H](C)C[C@@H]2C)s1
InChIInChI=1S/C17H21N3OS/c1-10-8-11(2)20-16(6-7-18-20)19(10)17(21)14-9-13(14)15-5-4-12(3)22-15/h4-7,10-11,13-14H,8-9H2,1-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyFLFGIWXPCNBYRE-VTPLQMEGSA-N
MW315.44 g/mol
LogP3.74
Rot. Bonds2

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

[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (PubChem CID 99103439) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
PubChem CID99103439
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)N2c3ccnn3[C@@H](C)C[C@@H]2C)s1
InChIInChI=1S/C17H21N3OS/c1-10-8-11(2)20-16(6-7-18-20)19(10)17(21)14-9-13(14)15-5-4-12(3)22-15/h4-7,10-11,13-14H,8-9H2,1-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyFLFGIWXPCNBYRE-VTPLQMEGSA-N
XLogP3.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The IUPAC name of [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (CID 99103439) is [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.
What is the SMILES notation for [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The canonical SMILES for [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is Cc1ccc([C@@H]2C[C@@H]2C(=O)N2c3ccnn3[C@@H](C)C[C@@H]2C)s1.
What is the InChIKey of [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
The InChIKey is FLFGIWXPCNBYRE-VTPLQMEGSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-10-8-11(2)20-16(6-7-18-20)19(10)17(21)14-9-13(14)15-5-4-12(3)22-15/h4-7,10-11,13-14H,8-9H2,1-3H3/t10-,11-,13+,14-/m0/s1.
What are the key properties of [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?
[(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone has a molecular weight of 315.44 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is sourced from PubChem (CID 99103439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).