4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one

C23H26N6O — CID 118928794

IUPAC4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESC[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1cnn(-c2ccccc2)c1)N(C)C
InChIInChI=1S/C23H26N6O/c1-16(25-22-19-12-8-9-13-20(19)23(30)28(4)26-22)21(27(2)3)17-14-24-29(15-17)18-10-6-5-7-11-18/h5-16,21H,1-4H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyFZRLSZAJFYJOEL-HRAATJIYSA-N
MW402.50 g/mol
LogP3.22
Rot. Bonds6

About 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one

4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one (PubChem CID 118928794) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one
PubChem CID118928794
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one
SMILESC[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1cnn(-c2ccccc2)c1)N(C)C
InChIInChI=1S/C23H26N6O/c1-16(25-22-19-12-8-9-13-20(19)23(30)28(4)26-22)21(27(2)3)17-14-24-29(15-17)18-10-6-5-7-11-18/h5-16,21H,1-4H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyFZRLSZAJFYJOEL-HRAATJIYSA-N
XLogP3.22
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one (CID 118928794) is 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one is C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1cnn(-c2ccccc2)c1)N(C)C.
What is the InChIKey of 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one?
The InChIKey is FZRLSZAJFYJOEL-HRAATJIYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16(25-22-19-12-8-9-13-20(19)23(30)28(4)26-22)21(27(2)3)17-14-24-29(15-17)18-10-6-5-7-11-18/h5-16,21H,1-4H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one?
4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-1-(dimethylamino)-1-(1-phenylpyrazol-4-yl)propan-2-yl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 118928794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).