[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C19H21N5O4 — CID 8785236

IUPAC[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O4/c1-4-11(2)24-15(9-10-20-24)21-17(25)12(3)28-19(27)16-13-7-5-6-8-14(13)18(26)23-22-16/h5-12H,4H2,1-3H3,(H,21,25)(H,23,26)/t11-,12+/m1/s1
InChIKeyFYGGCRWEWXGCNJ-NEPJUHHUSA-N
MW383.41 g/mol
LogP2.27
Rot. Bonds6

About [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785236) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785236
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O4/c1-4-11(2)24-15(9-10-20-24)21-17(25)12(3)28-19(27)16-13-7-5-6-8-14(13)18(26)23-22-16/h5-12H,4H2,1-3H3,(H,21,25)(H,23,26)/t11-,12+/m1/s1
InChIKeyFYGGCRWEWXGCNJ-NEPJUHHUSA-N
XLogP2.27
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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CID 7539455
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7674950
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009548

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785236) is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is FYGGCRWEWXGCNJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-4-11(2)24-15(9-10-20-24)21-17(25)12(3)28-19(27)16-13-7-5-6-8-14(13)18(26)23-22-16/h5-12H,4H2,1-3H3,(H,21,25)(H,23,26)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).