1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine

C28H27N5O — CID 42344689

IUPAC1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(Cn2cc(CN3CCN(c4ccncc4)CC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H27N5O/c1-2-6-22(7-3-1)19-33-21-24(28(30-33)27-18-23-8-4-5-9-26(23)34-27)20-31-14-16-32(17-15-31)25-10-12-29-13-11-25/h1-13,18,21H,14-17,19-20H2
InChIKeyMPRSRPGBDXIFEF-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.06
Rot. Bonds6

About 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine

1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine (PubChem CID 42344689) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
PubChem CID42344689
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
SMILESc1ccc(Cn2cc(CN3CCN(c4ccncc4)CC3)c(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H27N5O/c1-2-6-22(7-3-1)19-33-21-24(28(30-33)27-18-23-8-4-5-9-26(23)34-27)20-31-14-16-32(17-15-31)25-10-12-29-13-11-25/h1-13,18,21H,14-17,19-20H2
InChIKeyMPRSRPGBDXIFEF-UHFFFAOYSA-N
XLogP5.06
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The IUPAC name of 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine (CID 42344689) is 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine is c1ccc(Cn2cc(CN3CCN(c4ccncc4)CC3)c(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
The InChIKey is MPRSRPGBDXIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-2-6-22(7-3-1)19-33-21-24(28(30-33)27-18-23-8-4-5-9-26(23)34-27)20-31-14-16-32(17-15-31)25-10-12-29-13-11-25/h1-13,18,21H,14-17,19-20H2.
What are the key properties of 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine?
1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine has a molecular weight of 449.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine is sourced from PubChem (CID 42344689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).