(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone

C33H29ClN4O — CID 4603079

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H29ClN4O/c34-28-18-16-25(17-19-28)31-30(24-38(35-31)29-14-8-3-9-15-29)33(39)37-22-20-36(21-23-37)32(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-19,24,32H,20-23H2
InChIKeyXEZDKLOPVZHTJF-UHFFFAOYSA-N
MW533.08 g/mol
LogP6.74
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 4603079) has the molecular formula C33H29ClN4O and a molecular weight of 533.08 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID4603079
Molecular FormulaC33H29ClN4O
Molecular Weight533.08 g/mol
Exact Mass532.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H29ClN4O/c34-28-18-16-25(17-19-28)31-30(24-38(35-31)29-14-8-3-9-15-29)33(39)37-22-20-36(21-23-37)32(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-19,24,32H,20-23H2
InChIKeyXEZDKLOPVZHTJF-UHFFFAOYSA-N
XLogP6.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.08
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone with MolForge

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Related Compounds

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[4-(4-chlorophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 60557626
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 26456307
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone (CID 4603079) is (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone is O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is XEZDKLOPVZHTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O/c34-28-18-16-25(17-19-28)31-30(24-38(35-31)29-14-8-3-9-15-29)33(39)37-22-20-36(21-23-37)32(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-19,24,32H,20-23H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 533.08 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 4603079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).