1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine

C24H29ClN4 — CID 14986604

IUPAC1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine
SMILESClc1cnn(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H29ClN4/c25-23-19-26-29(20-23)14-8-7-13-27-15-17-28(18-16-27)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,19-20,24H,7-8,13-18H2
InChIKeyWROVLEDWTZCXJO-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.72
Rot. Bonds8

About 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine

1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine (PubChem CID 14986604) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine
PubChem CID14986604
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC Name1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine
SMILESClc1cnn(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H29ClN4/c25-23-19-26-29(20-23)14-8-7-13-27-15-17-28(18-16-27)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,19-20,24H,7-8,13-18H2
InChIKeyWROVLEDWTZCXJO-UHFFFAOYSA-N
XLogP4.72
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine (CID 14986604) is 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine is Clc1cnn(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine?
The InChIKey is WROVLEDWTZCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4/c25-23-19-26-29(20-23)14-8-7-13-27-15-17-28(18-16-27)24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,19-20,24H,7-8,13-18H2.
What are the key properties of 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine?
1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine has a molecular weight of 408.98 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[4-(4-chloropyrazol-1-yl)butyl]piperazine is sourced from PubChem (CID 14986604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).