N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide

C26H24ClN5O — CID 67343692

IUPACN-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3,(H,28,33)
InChIKeyWSMWCFDIFHWJSO-UHFFFAOYSA-N
MW457.97 g/mol
LogP5.69
Rot. Bonds3

About N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide

N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide (PubChem CID 67343692) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
PubChem CID67343692
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC NameN-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
SMILESCC1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3,(H,28,33)
InChIKeyWSMWCFDIFHWJSO-UHFFFAOYSA-N
XLogP5.69
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide (CID 67343692) is N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide is CC1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
The InChIKey is WSMWCFDIFHWJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-18-17-31(15-16-32(18)26(33)28-21-13-11-20(27)12-14-21)25-23-10-6-5-9-22(23)24(29-30-25)19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3,(H,28,33).
What are the key properties of N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide has a molecular weight of 457.97 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67343692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).