3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione

C18H21N5O2 — CID 46982598

IUPAC3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
SMILESC=CCn1cc(CNCCn2[nH]c(=O)c3ccccc3c2=O)c(C)n1
InChIInChI=1S/C18H21N5O2/c1-3-9-22-12-14(13(2)20-22)11-19-8-10-23-18(25)16-7-5-4-6-15(16)17(24)21-23/h3-7,12,19H,1,8-11H2,2H3,(H,21,24)
InChIKeyMVMYUKMZPRKQSO-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.17
Rot. Bonds7

About 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione

3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione (PubChem CID 46982598) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
PubChem CID46982598
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
SMILESC=CCn1cc(CNCCn2[nH]c(=O)c3ccccc3c2=O)c(C)n1
InChIInChI=1S/C18H21N5O2/c1-3-9-22-12-14(13(2)20-22)11-19-8-10-23-18(25)16-7-5-4-6-15(16)17(24)21-23/h3-7,12,19H,1,8-11H2,2H3,(H,21,24)
InChIKeyMVMYUKMZPRKQSO-UHFFFAOYSA-N
XLogP1.17
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)ethanamine
CID 46993306
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
CID 118775384
2-imidazol-1-yl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-phenylethanamine
CID 46989004
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595326
(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327
4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 46996756

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione (CID 46982598) is 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione is C=CCn1cc(CNCCn2[nH]c(=O)c3ccccc3c2=O)c(C)n1.
What is the InChIKey of 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione?
The InChIKey is MVMYUKMZPRKQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-9-22-12-14(13(2)20-22)11-19-8-10-23-18(25)16-7-5-4-6-15(16)17(24)21-23/h3-7,12,19H,1,8-11H2,2H3,(H,21,24).
What are the key properties of 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione?
3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione has a molecular weight of 339.40 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 46982598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).