(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone

C27H25ClN4O — CID 71824930

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O/c28-23-13-11-20(12-14-23)25-24(19-29-30-25)27(33)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26H,15-18H2,(H,29,30)
InChIKeyCRLOYHMBWMIFPZ-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.28
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 71824930) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID71824930
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H25ClN4O/c28-23-13-11-20(12-14-23)25-24(19-29-30-25)27(33)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26H,15-18H2,(H,29,30)
InChIKeyCRLOYHMBWMIFPZ-UHFFFAOYSA-N
XLogP5.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 71824945
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
(2,3-dichlorophenyl)-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 55869721
1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 3950108
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643673
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone (CID 71824930) is (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is CRLOYHMBWMIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O/c28-23-13-11-20(12-14-23)25-24(19-29-30-25)27(33)32-17-15-31(16-18-32)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,26H,15-18H2,(H,29,30).
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 456.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 71824930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).