[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone

C28H26Cl2N4O — CID 19478034

IUPAC[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H26Cl2N4O/c1-20-26(27(21-9-4-2-5-10-21)31-34(20)22-11-6-3-7-12-22)28(35)33-17-15-32(16-18-33)19-23-24(29)13-8-14-25(23)30/h2-14H,15-19H2,1H3
InChIKeyMFOOUERWCXYDOB-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.11
Rot. Bonds5

About [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone (PubChem CID 19478034) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone
PubChem CID19478034
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H26Cl2N4O/c1-20-26(27(21-9-4-2-5-10-21)31-34(20)22-11-6-3-7-12-22)28(35)33-17-15-32(16-18-33)19-23-24(29)13-8-14-25(23)30/h2-14H,15-19H2,1H3
InChIKeyMFOOUERWCXYDOB-UHFFFAOYSA-N
XLogP6.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone (CID 19478034) is [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone?
The InChIKey is MFOOUERWCXYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c1-20-26(27(21-9-4-2-5-10-21)31-34(20)22-11-6-3-7-12-22)28(35)33-17-15-32(16-18-33)19-23-24(29)13-8-14-25(23)30/h2-14H,15-19H2,1H3.
What are the key properties of [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone?
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone has a molecular weight of 505.45 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,3-diphenylpyrazol-4-yl)methanone is sourced from PubChem (CID 19478034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).