1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine

C27H27ClN4 — CID 3950108

IUPAC1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESClc1ccc(-c2[nH]ncc2CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27ClN4/c28-25-13-11-21(12-14-25)26-24(19-29-30-26)20-31-15-17-32(18-16-31)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2,(H,29,30)
InChIKeyKXIFWDRKQNVWIK-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.64
Rot. Bonds6

About 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine

1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (PubChem CID 3950108) has the molecular formula C27H27ClN4 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
PubChem CID3950108
Molecular FormulaC27H27ClN4
Molecular Weight442.99 g/mol
Exact Mass442.19
IUPAC Name1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
SMILESClc1ccc(-c2[nH]ncc2CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27ClN4/c28-25-13-11-21(12-14-25)26-24(19-29-30-26)20-31-15-17-32(18-16-31)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2,(H,29,30)
InChIKeyKXIFWDRKQNVWIK-UHFFFAOYSA-N
XLogP5.64
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
4-(4-chlorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol
CID 2812594
1-(4-chlorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865204
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-(4-chloro-2-fluorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865743
1-(5-chloro-2-pyridinyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24864479
1-benzhydryl-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 166187046
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine (CID 3950108) is 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is Clc1ccc(-c2[nH]ncc2CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
The InChIKey is KXIFWDRKQNVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4/c28-25-13-11-21(12-14-25)26-24(19-29-30-26)20-31-15-17-32(18-16-31)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2,(H,29,30).
What are the key properties of 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine?
1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine has a molecular weight of 442.99 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine is sourced from PubChem (CID 3950108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).