N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide

C25H26ClN5O2 — CID 16560074

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2ccnn2Cc2ccccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-2-3-4-9-16-30-25(33)20-12-7-6-11-19(20)23(29-30)24(32)28-22-14-15-27-31(22)17-18-10-5-8-13-21(18)26/h5-8,10-15H,2-4,9,16-17H2,1H3,(H,28,32)
InChIKeyPJSBGBRLLKMNJJ-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.13
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide (PubChem CID 16560074) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
PubChem CID16560074
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2ccnn2Cc2ccccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-2-3-4-9-16-30-25(33)20-12-7-6-11-19(20)23(29-30)24(32)28-22-14-15-27-31(22)17-18-10-5-8-13-21(18)26/h5-8,10-15H,2-4,9,16-17H2,1H3,(H,28,32)
InChIKeyPJSBGBRLLKMNJJ-UHFFFAOYSA-N
XLogP5.13
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55434837
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
3-methyl-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-oxophthalazine-1-carboxamide
CID 8810791
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9450575
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide (CID 16560074) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide is CCCCCCn1nc(C(=O)Nc2ccnn2Cc2ccccc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide?
The InChIKey is PJSBGBRLLKMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-2-3-4-9-16-30-25(33)20-12-7-6-11-19(20)23(29-30)24(32)28-22-14-15-27-31(22)17-18-10-5-8-13-21(18)26/h5-8,10-15H,2-4,9,16-17H2,1H3,(H,28,32).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-hexyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 16560074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).