[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C17H20N6OS — CID 45188891

IUPAC[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CCCC3c3nccs3)n[nH]2)n1
InChIInChI=1S/C17H20N6OS/c1-11-8-12(2)23(21-11)10-13-9-14(20-19-13)17(24)22-6-3-4-15(22)16-18-5-7-25-16/h5,7-9,15H,3-4,6,10H2,1-2H3,(H,19,20)
InChIKeyZBIHUOYOMYTXRS-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.71
Rot. Bonds4

About [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 45188891) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID45188891
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)n(Cc2cc(C(=O)N3CCCC3c3nccs3)n[nH]2)n1
InChIInChI=1S/C17H20N6OS/c1-11-8-12(2)23(21-11)10-13-9-14(20-19-13)17(24)22-6-3-4-15(22)16-18-5-7-25-16/h5,7-9,15H,3-4,6,10H2,1-2H3,(H,19,20)
InChIKeyZBIHUOYOMYTXRS-UHFFFAOYSA-N
XLogP2.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 45188891) is [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1cc(C)n(Cc2cc(C(=O)N3CCCC3c3nccs3)n[nH]2)n1.
What is the InChIKey of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZBIHUOYOMYTXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-11-8-12(2)23(21-11)10-13-9-14(20-19-13)17(24)22-6-3-4-15(22)16-18-5-7-25-16/h5,7-9,15H,3-4,6,10H2,1-2H3,(H,19,20).
What are the key properties of [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 356.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45188891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).