4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one

C23H27ClN4O — CID 91309017

IUPAC4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCc1ccc(C(c2c(Cl)c(=O)n(-c3ccccc3)n2C)N2CCNCC2)cc1C
InChIInChI=1S/C23H27ClN4O/c1-16-9-10-18(15-17(16)2)21(27-13-11-25-12-14-27)22-20(24)23(29)28(26(22)3)19-7-5-4-6-8-19/h4-10,15,21,25H,11-14H2,1-3H3
InChIKeyOMFCDLVFZMMFIM-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.44
Rot. Bonds4

About 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one

4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one (PubChem CID 91309017) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one
PubChem CID91309017
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCc1ccc(C(c2c(Cl)c(=O)n(-c3ccccc3)n2C)N2CCNCC2)cc1C
InChIInChI=1S/C23H27ClN4O/c1-16-9-10-18(15-17(16)2)21(27-13-11-25-12-14-27)22-20(24)23(29)28(26(22)3)19-7-5-4-6-8-19/h4-10,15,21,25H,11-14H2,1-3H3
InChIKeyOMFCDLVFZMMFIM-UHFFFAOYSA-N
XLogP3.44
TPSA42.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)-(3,4-dimethylphenyl)methyl]piperazine
CID 4738612
4-chloro-2-phenyl-5-[(4-phenylphenyl)-piperazin-1-ylmethyl]-1H-pyrazol-3-one
CID 90973554
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
(2S)-2-(3,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 171182918
1-[(1S)-1-(3,4-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181724
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[(2,5-dichlorophenyl)-(4-methylphenyl)methyl]piperazine
CID 4738696
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperazine
CID 4312226
1-[(5-chloro-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperazine
CID 3719125
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one (CID 91309017) is 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one is Cc1ccc(C(c2c(Cl)c(=O)n(-c3ccccc3)n2C)N2CCNCC2)cc1C.
What is the InChIKey of 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is OMFCDLVFZMMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-16-9-10-18(15-17(16)2)21(27-13-11-25-12-14-27)22-20(24)23(29)28(26(22)3)19-7-5-4-6-8-19/h4-10,15,21,25H,11-14H2,1-3H3.
What are the key properties of 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one?
4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 410.95 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3,4-dimethylphenyl)-piperazin-1-ylmethyl]-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 91309017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).