4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one

C26H25ClN4O — CID 90973554

IUPAC4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one
SMILESO=c1c(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCNCC2)[nH]n1-c1ccccc1
InChIInChI=1S/C26H25ClN4O/c27-23-24(29-31(26(23)32)22-9-5-2-6-10-22)25(30-17-15-28-16-18-30)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-14,25,28-29H,15-18H2
InChIKeyHLLOEYYQFMBKQM-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.48
Rot. Bonds5

About 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one

4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one (PubChem CID 90973554) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one
PubChem CID90973554
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one
SMILESO=c1c(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCNCC2)[nH]n1-c1ccccc1
InChIInChI=1S/C26H25ClN4O/c27-23-24(29-31(26(23)32)22-9-5-2-6-10-22)25(30-17-15-28-16-18-30)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-14,25,28-29H,15-18H2
InChIKeyHLLOEYYQFMBKQM-UHFFFAOYSA-N
XLogP4.48
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(4-phenylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279536
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[naphthalen-2-yl-(4-phenylphenyl)methyl]piperazine
CID 5211839
1-[(4-phenylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3939194
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[(1S)-2-fluoro-1-(4-phenylphenyl)ethyl]piperazine;hydrochloride
CID 171181994
1-[(1S)-2-fluoro-1-(4-phenylphenyl)ethyl]piperazine;dihydrochloride
CID 171292149
1-[(4-benzylphenyl)-(4-chlorophenyl)methyl]piperazine
CID 4738631
1-[(5-chloro-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperazine
CID 3719125
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3814123
4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one
CID 91309017

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one (CID 90973554) is 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one is O=c1c(Cl)c(C(c2ccc(-c3ccccc3)cc2)N2CCNCC2)[nH]n1-c1ccccc1.
What is the InChIKey of 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one?
The InChIKey is HLLOEYYQFMBKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c27-23-24(29-31(26(23)32)22-9-5-2-6-10-22)25(30-17-15-28-16-18-30)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-14,25,28-29H,15-18H2.
What are the key properties of 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one?
4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one has a molecular weight of 444.97 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 90973554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).