[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone

C22H23ClN4O — CID 75527302

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c(C)c1
InChIInChI=1S/C22H23ClN4O/c1-15-3-8-19(16(2)13-15)22(28)27-11-9-26(10-12-27)21-14-20(24-25-21)17-4-6-18(23)7-5-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyFLYIJHQQKGLBTC-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.31
Rot. Bonds3

About [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 75527302) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID75527302
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c(C)c1
InChIInChI=1S/C22H23ClN4O/c1-15-3-8-19(16(2)13-15)22(28)27-11-9-26(10-12-27)21-14-20(24-25-21)17-4-6-18(23)7-5-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyFLYIJHQQKGLBTC-UHFFFAOYSA-N
XLogP4.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone (CID 75527302) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c(C)c1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is FLYIJHQQKGLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15-3-8-19(16(2)13-15)22(28)27-11-9-26(10-12-27)21-14-20(24-25-21)17-4-6-18(23)7-5-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 394.91 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 75527302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).