N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide

C28H33N5O2 — CID 55960021

IUPACN-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)c2ccccc2c1=O
InChIInChI=1S/C28H33N5O2/c1-20(2)19-33-27(34)24-16-10-9-15-23(24)26(31-33)28(35)32(3)17-11-5-8-14-22-18-25(30-29-22)21-12-6-4-7-13-21/h4,6-7,9-10,12-13,15-16,18,20H,5,8,11,14,17,19H2,1-3H3,(H,29,30)
InChIKeyABEUUNUTOAUHHU-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.93
Rot. Bonds10

About N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide

N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide (PubChem CID 55960021) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide
PubChem CID55960021
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)c2ccccc2c1=O
InChIInChI=1S/C28H33N5O2/c1-20(2)19-33-27(34)24-16-10-9-15-23(24)26(31-33)28(35)32(3)17-11-5-8-14-22-18-25(30-29-22)21-12-6-4-7-13-21/h4,6-7,9-10,12-13,15-16,18,20H,5,8,11,14,17,19H2,1-3H3,(H,29,30)
InChIKeyABEUUNUTOAUHHU-UHFFFAOYSA-N
XLogP4.93
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide?
The IUPAC name of N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide (CID 55960021) is N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)c2ccccc2c1=O.
What is the InChIKey of N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide?
The InChIKey is ABEUUNUTOAUHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20(2)19-33-27(34)24-16-10-9-15-23(24)26(31-33)28(35)32(3)17-11-5-8-14-22-18-25(30-29-22)21-12-6-4-7-13-21/h4,6-7,9-10,12-13,15-16,18,20H,5,8,11,14,17,19H2,1-3H3,(H,29,30).
What are the key properties of N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide?
N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylpropyl)-4-oxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]phthalazine-1-carboxamide is sourced from PubChem (CID 55960021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).