3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one

C21H22FIN6O — CID 11168356

IUPAC3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(I)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C21H22FIN6O/c1-15-19(14-26-29(15)21-24-4-2-5-25-21)20(30)3-6-27-7-9-28(10-8-27)18-12-16(22)11-17(23)13-18/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyPCUHZAOMTYDGER-UHFFFAOYSA-N
MW520.35 g/mol
LogP3.11
Rot. Bonds6

About 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one

3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one (PubChem CID 11168356) has the molecular formula C21H22FIN6O and a molecular weight of 520.35 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one
PubChem CID11168356
Molecular FormulaC21H22FIN6O
Molecular Weight520.35 g/mol
Exact Mass520.09
IUPAC Name3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one
SMILESCc1c(C(=O)CCN2CCN(c3cc(F)cc(I)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C21H22FIN6O/c1-15-19(14-26-29(15)21-24-4-2-5-25-21)20(30)3-6-27-7-9-28(10-8-27)18-12-16(22)11-17(23)13-18/h2,4-5,11-14H,3,6-10H2,1H3
InChIKeyPCUHZAOMTYDGER-UHFFFAOYSA-N
XLogP3.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one?
The IUPAC name of 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one (CID 11168356) is 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one is Cc1c(C(=O)CCN2CCN(c3cc(F)cc(I)c3)CC2)cnn1-c1ncccn1.
What is the InChIKey of 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one?
The InChIKey is PCUHZAOMTYDGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN6O/c1-15-19(14-26-29(15)21-24-4-2-5-25-21)20(30)3-6-27-7-9-28(10-8-27)18-12-16(22)11-17(23)13-18/h2,4-5,11-14H,3,6-10H2,1H3.
What are the key properties of 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one?
3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one has a molecular weight of 520.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-iodophenyl)piperazin-1-yl]-1-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 11168356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).