1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine

C33H36N4O3 — CID 69361839

IUPAC1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine
SMILESc1ccc(CC2=C(c3ccc(-n4ncc(CN5CCN(C6CCCC6)CC5)c4-c4ccco4)cc3)OCO2)cc1
InChIInChI=1S/C33H36N4O3/c1-2-7-25(8-3-1)21-31-33(40-24-39-31)26-12-14-29(15-13-26)37-32(30-11-6-20-38-30)27(22-34-37)23-35-16-18-36(19-17-35)28-9-4-5-10-28/h1-3,6-8,11-15,20,22,28H,4-5,9-10,16-19,21,23-24H2
InChIKeyRTAILYDUSASPFU-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.11
Rot. Bonds8

About 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine

1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine (PubChem CID 69361839) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine.

Molecular Properties

Compound Name1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine
PubChem CID69361839
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine
SMILESc1ccc(CC2=C(c3ccc(-n4ncc(CN5CCN(C6CCCC6)CC5)c4-c4ccco4)cc3)OCO2)cc1
InChIInChI=1S/C33H36N4O3/c1-2-7-25(8-3-1)21-31-33(40-24-39-31)26-12-14-29(15-13-26)37-32(30-11-6-20-38-30)27(22-34-37)23-35-16-18-36(19-17-35)28-9-4-5-10-28/h1-3,6-8,11-15,20,22,28H,4-5,9-10,16-19,21,23-24H2
InChIKeyRTAILYDUSASPFU-UHFFFAOYSA-N
XLogP6.11
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine?
The IUPAC name of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine (CID 69361839) is 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine.
What is the SMILES notation for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine?
The canonical SMILES for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine is c1ccc(CC2=C(c3ccc(-n4ncc(CN5CCN(C6CCCC6)CC5)c4-c4ccco4)cc3)OCO2)cc1.
What is the InChIKey of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine?
The InChIKey is RTAILYDUSASPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-2-7-25(8-3-1)21-31-33(40-24-39-31)26-12-14-29(15-13-26)37-32(30-11-6-20-38-30)27(22-34-37)23-35-16-18-36(19-17-35)28-9-4-5-10-28/h1-3,6-8,11-15,20,22,28H,4-5,9-10,16-19,21,23-24H2.
What are the key properties of 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine?
1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine has a molecular weight of 536.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(furan-2-yl)pyrazol-4-yl]methyl]-4-cyclopentylpiperazine is sourced from PubChem (CID 69361839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).