(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone

C20H18FN3O2S — CID 16672531

IUPAC(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccccc1F)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C20H18FN3O2S/c21-15-7-2-1-6-14(15)19(25)13-5-3-9-24(12-13)20(26)17-11-16(22-23-17)18-8-4-10-27-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,22,23)/t13-/m0/s1
InChIKeyWMHDJDLWGQSTFL-ZDUSSCGKSA-N
MW383.45 g/mol
LogP4.01
Rot. Bonds4

About (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone

(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone (PubChem CID 16672531) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone
PubChem CID16672531
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone
SMILESO=C(c1ccccc1F)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1
InChIInChI=1S/C20H18FN3O2S/c21-15-7-2-1-6-14(15)19(25)13-5-3-9-24(12-13)20(26)17-11-16(22-23-17)18-8-4-10-27-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,22,23)/t13-/m0/s1
InChIKeyWMHDJDLWGQSTFL-ZDUSSCGKSA-N
XLogP4.01
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone (CID 16672531) is (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone is O=C(c1ccccc1F)[C@H]1CCCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1.
What is the InChIKey of (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone?
The InChIKey is WMHDJDLWGQSTFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-15-7-2-1-6-14(15)19(25)13-5-3-9-24(12-13)20(26)17-11-16(22-23-17)18-8-4-10-27-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone?
(2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(3S)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 16672531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).