4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one

C19H21N5O2 — CID 56711930

IUPAC4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one
SMILESCc1nn(CC(=O)N2CCCC(c3ccn[nH]3)C2)c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13-15-6-2-3-7-16(15)19(26)24(22-13)12-18(25)23-10-4-5-14(11-23)17-8-9-20-21-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,20,21)
InChIKeyBSMCXCMFXMCSCT-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.83
Rot. Bonds3

About 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one

4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one (PubChem CID 56711930) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one
PubChem CID56711930
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one
SMILESCc1nn(CC(=O)N2CCCC(c3ccn[nH]3)C2)c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13-15-6-2-3-7-16(15)19(26)24(22-13)12-18(25)23-10-4-5-14(11-23)17-8-9-20-21-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,20,21)
InChIKeyBSMCXCMFXMCSCT-UHFFFAOYSA-N
XLogP1.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one?
The IUPAC name of 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one (CID 56711930) is 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one is Cc1nn(CC(=O)N2CCCC(c3ccn[nH]3)C2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one?
The InChIKey is BSMCXCMFXMCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-15-6-2-3-7-16(15)19(26)24(22-13)12-18(25)23-10-4-5-14(11-23)17-8-9-20-21-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one?
4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one has a molecular weight of 351.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 56711930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).