1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone

C22H23ClN4O — CID 31310608

IUPAC1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O/c1-17(28)26-13-11-25(12-14-26)15-19-16-27(21-5-3-2-4-6-21)24-22(19)18-7-9-20(23)10-8-18/h2-10,16H,11-15H2,1H3
InChIKeyDORYXKRHWQUGEL-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 31310608) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID31310608
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O/c1-17(28)26-13-11-25(12-14-26)15-19-16-27(21-5-3-2-4-6-21)24-22(19)18-7-9-20(23)10-8-18/h2-10,16H,11-15H2,1H3
InChIKeyDORYXKRHWQUGEL-UHFFFAOYSA-N
XLogP3.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 112840561
8-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 34226742
4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 78818653
CID 67048003
CID 67048003
N-ethyl-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazine-1-carboxamide
CID 78818674
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
N-(2-acetamidoethyl)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 17440547
(2S)-N-cyclopropyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 30636587
2-[4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 46809748
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 16576279
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone (CID 31310608) is 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DORYXKRHWQUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-17(28)26-13-11-25(12-14-26)15-19-16-27(21-5-3-2-4-6-21)24-22(19)18-7-9-20(23)10-8-18/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 394.91 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31310608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).