2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C21H27FN4O — CID 95840241

IUPAC2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1[nH]ncc1-c1ccccc1F
InChIInChI=1S/C21H27FN4O/c22-18-9-4-3-8-16(18)17-14-23-24-21(17)19-10-7-13-26(19)20(27)15-25-11-5-1-2-6-12-25/h3-4,8-9,14,19H,1-2,5-7,10-13,15H2,(H,23,24)/t19-/m1/s1
InChIKeyWRTGOEQGSKOFFC-LJQANCHMSA-N
MW370.47 g/mol
LogP3.76
Rot. Bonds4

About 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95840241) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID95840241
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1[nH]ncc1-c1ccccc1F
InChIInChI=1S/C21H27FN4O/c22-18-9-4-3-8-16(18)17-14-23-24-21(17)19-10-7-13-26(19)20(27)15-25-11-5-1-2-6-12-25/h3-4,8-9,14,19H,1-2,5-7,10-13,15H2,(H,23,24)/t19-/m1/s1
InChIKeyWRTGOEQGSKOFFC-LJQANCHMSA-N
XLogP3.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(2S)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 95840241) is 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCC[C@@H]1c1[nH]ncc1-c1ccccc1F.
What is the InChIKey of 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is WRTGOEQGSKOFFC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27FN4O/c22-18-9-4-3-8-16(18)17-14-23-24-21(17)19-10-7-13-26(19)20(27)15-25-11-5-1-2-6-12-25/h3-4,8-9,14,19H,1-2,5-7,10-13,15H2,(H,23,24)/t19-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 370.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(2R)-2-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95840241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).