ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate

C29H30FN5O2 — CID 142677891

IUPACethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cnn(-c3ccc(-c4ccccc4)nc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C29H30FN5O2/c1-2-37-28(36)21-34-16-14-33(15-17-34)20-23-18-32-35(29(23)25-10-6-7-11-26(25)30)24-12-13-27(31-19-24)22-8-4-3-5-9-22/h3-13,18-19H,2,14-17,20-21H2,1H3
InChIKeyPIYBUNXLCQWOBX-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.42
Rot. Bonds8

About ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate (PubChem CID 142677891) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate
PubChem CID142677891
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Nameethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cnn(-c3ccc(-c4ccccc4)nc3)c2-c2ccccc2F)CC1
InChIInChI=1S/C29H30FN5O2/c1-2-37-28(36)21-34-16-14-33(15-17-34)20-23-18-32-35(29(23)25-10-6-7-11-26(25)30)24-12-13-27(31-19-24)22-8-4-3-5-9-22/h3-13,18-19H,2,14-17,20-21H2,1H3
InChIKeyPIYBUNXLCQWOBX-UHFFFAOYSA-N
XLogP4.42
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate (CID 142677891) is ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2cnn(-c3ccc(-c4ccccc4)nc3)c2-c2ccccc2F)CC1.
What is the InChIKey of ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is PIYBUNXLCQWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-2-37-28(36)21-34-16-14-33(15-17-34)20-23-18-32-35(29(23)25-10-6-7-11-26(25)30)24-12-13-27(31-19-24)22-8-4-3-5-9-22/h3-13,18-19H,2,14-17,20-21H2,1H3.
What are the key properties of ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 499.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 142677891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).