[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone

C16H19N3O — CID 20918347

IUPAC[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3)[nH]n2)cc1C
InChIInChI=1S/C16H19N3O/c1-11-5-6-13(9-12(11)2)14-10-15(18-17-14)16(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFEOLSZGTKMKGTL-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.93
Rot. Bonds2

About [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone

[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20918347) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID20918347
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC3)[nH]n2)cc1C
InChIInChI=1S/C16H19N3O/c1-11-5-6-13(9-12(11)2)14-10-15(18-17-14)16(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFEOLSZGTKMKGTL-UHFFFAOYSA-N
XLogP2.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone (CID 20918347) is [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2cc(C(=O)N3CCCC3)[nH]n2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FEOLSZGTKMKGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-5-6-13(9-12(11)2)14-10-15(18-17-14)16(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone?
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 269.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).