1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

C17H20FN3O — CID 75435862

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H20FN3O/c1-11-17(12(2)20-19-11)15-7-4-8-21(15)16(22)10-13-5-3-6-14(18)9-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyIRHCUEVIUGENLP-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.07
Rot. Bonds3

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 75435862) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID75435862
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1n[nH]c(C)c1C1CCCN1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H20FN3O/c1-11-17(12(2)20-19-11)15-7-4-8-21(15)16(22)10-13-5-3-6-14(18)9-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyIRHCUEVIUGENLP-UHFFFAOYSA-N
XLogP3.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 75435862) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is Cc1n[nH]c(C)c1C1CCCN1C(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is IRHCUEVIUGENLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-11-17(12(2)20-19-11)15-7-4-8-21(15)16(22)10-13-5-3-6-14(18)9-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 301.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 75435862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).