(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

C17H21N3OS — CID 70748805

IUPAC(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCCCCC1C=CCN1C(=O)c1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C17H21N3OS/c1-3-4-6-13-7-5-10-20(13)17(21)15-11-14(18-19-15)16-9-8-12(2)22-16/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,18,19)
InChIKeyGLGUSUMGIXTNDR-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.02
Rot. Bonds5

About (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 70748805) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID70748805
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCCCCC1C=CCN1C(=O)c1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C17H21N3OS/c1-3-4-6-13-7-5-10-20(13)17(21)15-11-14(18-19-15)16-9-8-12(2)22-16/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,18,19)
InChIKeyGLGUSUMGIXTNDR-UHFFFAOYSA-N
XLogP4.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (CID 70748805) is (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is CCCCC1C=CCN1C(=O)c1cc(-c2ccc(C)s2)[nH]n1.
What is the InChIKey of (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is GLGUSUMGIXTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-4-6-13-7-5-10-20(13)17(21)15-11-14(18-19-15)16-9-8-12(2)22-16/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,18,19).
What are the key properties of (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
(2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2,5-dihydropyrrol-1-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).