4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one

C25H25N5O2 — CID 44522118

IUPAC4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H25N5O2/c1-29-24(31)21-10-6-5-9-20(21)23(28-29)25(32)30-13-11-18(12-14-30)22-19(16-26-27-22)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,26,27)
InChIKeyBAPSTKNDISTPAS-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.27
Rot. Bonds4

About 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 44522118) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID44522118
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H25N5O2/c1-29-24(31)21-10-6-5-9-20(21)23(28-29)25(32)30-13-11-18(12-14-30)22-19(16-26-27-22)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,26,27)
InChIKeyBAPSTKNDISTPAS-UHFFFAOYSA-N
XLogP3.27
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one (CID 44522118) is 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is BAPSTKNDISTPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-29-24(31)21-10-6-5-9-20(21)23(28-29)25(32)30-13-11-18(12-14-30)22-19(16-26-27-22)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,26,27).
What are the key properties of 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 427.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 44522118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).