[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

C23H25ClN4O — CID 2082853

IUPAC[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25ClN4O/c1-17-22(18(2)28(25-17)16-19-8-6-7-11-21(19)24)23(29)27-14-12-26(13-15-27)20-9-4-3-5-10-20/h3-11H,12-16H2,1-2H3
InChIKeyLFECWFYBGZOMON-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.16
Rot. Bonds4

About [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2082853) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID2082853
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25ClN4O/c1-17-22(18(2)28(25-17)16-19-8-6-7-11-21(19)24)23(29)27-14-12-26(13-15-27)20-9-4-3-5-10-20/h3-11H,12-16H2,1-2H3
InChIKeyLFECWFYBGZOMON-UHFFFAOYSA-N
XLogP4.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
N-(2-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850671
N-(4-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850684
5-chloro-N-[2-(dimethylamino)ethyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2324595
N,3,5-trimethyl-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 9466971
5-chloro-3-methyl-1-phenyl-N-(2-phenylpropyl)pyrazole-4-carboxamide
CID 16294262
TLX agonist 1
CID 2738508
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
US11839663, Example 1
CID 156199314
1-benzyl-5-chloro-3-methyl-N-(4-morpholin-4-ylphenyl)pyrazole-4-carboxamide
CID 2450372
1-benzyl-5-chloro-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 2536158
[1-[(2-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2539456

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 2082853) is [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is LFECWFYBGZOMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-17-22(18(2)28(25-17)16-19-8-6-7-11-21(19)24)23(29)27-14-12-26(13-15-27)20-9-4-3-5-10-20/h3-11H,12-16H2,1-2H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 408.93 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2082853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).