2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

C21H21N5O2 — CID 21106476

IUPAC2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOCc1ccc2c(Nc3cc(C)[nH]n3)nn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H21N5O2/c1-14-10-19(24-23-14)22-20-17-9-8-16(13-28-2)11-18(17)21(27)26(25-20)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,25)
InChIKeyNTOQDGIEGVQHAR-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.37
Rot. Bonds6

About 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 21106476) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID21106476
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOCc1ccc2c(Nc3cc(C)[nH]n3)nn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C21H21N5O2/c1-14-10-19(24-23-14)22-20-17-9-8-16(13-28-2)11-18(17)21(27)26(25-20)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,25)
InChIKeyNTOQDGIEGVQHAR-UHFFFAOYSA-N
XLogP3.37
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 21106476) is 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is COCc1ccc2c(Nc3cc(C)[nH]n3)nn(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is NTOQDGIEGVQHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-10-19(24-23-14)22-20-17-9-8-16(13-28-2)11-18(17)21(27)26(25-20)12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 375.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(methoxymethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 21106476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).