2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone

C21H20FN5O2 — CID 53087833

IUPAC2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1
InChIInChI=1S/C21H20FN5O2/c22-17-5-3-15(4-6-17)12-20(28)26-8-10-27(11-9-26)21(29)19-13-18(24-25-19)16-2-1-7-23-14-16/h1-7,13-14H,8-12H2,(H,24,25)
InChIKeyHTANINOKFMUOQR-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.14
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 53087833) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID53087833
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1
InChIInChI=1S/C21H20FN5O2/c22-17-5-3-15(4-6-17)12-20(28)26-8-10-27(11-9-26)21(29)19-13-18(24-25-19)16-2-1-7-23-14-16/h1-7,13-14H,8-12H2,(H,24,25)
InChIKeyHTANINOKFMUOQR-UHFFFAOYSA-N
XLogP2.14
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone (CID 53087833) is 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is HTANINOKFMUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-17-5-3-15(4-6-17)12-20(28)26-8-10-27(11-9-26)21(29)19-13-18(24-25-19)16-2-1-7-23-14-16/h1-7,13-14H,8-12H2,(H,24,25).
What are the key properties of 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 393.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 53087833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).