N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C27H21ClN6O — CID 23875435

IUPACN-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)n1
InChIInChI=1S/C27H21ClN6O/c1-16-13-17(2)33(31-16)15-25(35)29-20-11-12-24-23(14-20)30-27-22-6-4-3-5-21(22)26(32-34(24)27)18-7-9-19(28)10-8-18/h3-14H,15H2,1-2H3,(H,29,35)
InChIKeyRNRZPPHYNLMATC-UHFFFAOYSA-N
MW480.96 g/mol
LogP5.81
Rot. Bonds4

About N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 23875435) has the molecular formula C27H21ClN6O and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID23875435
Molecular FormulaC27H21ClN6O
Molecular Weight480.96 g/mol
Exact Mass480.15
IUPAC NameN-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)n1
InChIInChI=1S/C27H21ClN6O/c1-16-13-17(2)33(31-16)15-25(35)29-20-11-12-24-23(14-20)30-27-22-6-4-3-5-21(22)26(32-34(24)27)18-7-9-19(28)10-8-18/h3-14H,15H2,1-2H3,(H,29,35)
InChIKeyRNRZPPHYNLMATC-UHFFFAOYSA-N
XLogP5.81
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 23875435) is N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc2c4ccccc4c(-c4ccc(Cl)cc4)nn32)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is RNRZPPHYNLMATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O/c1-16-13-17(2)33(31-16)15-25(35)29-20-11-12-24-23(14-20)30-27-22-6-4-3-5-21(22)26(32-34(24)27)18-7-9-19(28)10-8-18/h3-14H,15H2,1-2H3,(H,29,35).
What are the key properties of N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 480.96 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 23875435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).