ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate

C21H24N4O5 — CID 108738766

IUPACethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24N4O5/c1-5-12(3)16(25-19(27)13-9-7-8-10-14(13)20(25)28)18(26)23-17-15(11-22-24(17)4)21(29)30-6-2/h7-12,16H,5-6H2,1-4H3,(H,23,26)
InChIKeyLAZJHNBPNTTWPY-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.25
Rot. Bonds7

About ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108738766) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108738766
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24N4O5/c1-5-12(3)16(25-19(27)13-9-7-8-10-14(13)20(25)28)18(26)23-17-15(11-22-24(17)4)21(29)30-6-2/h7-12,16H,5-6H2,1-4H3,(H,23,26)
InChIKeyLAZJHNBPNTTWPY-UHFFFAOYSA-N
XLogP2.25
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]sulfonylamino]-1-methylpyrazole-4-carboxylate
CID 108782504
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
N-[4-(diethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19167687
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
CID 19228297
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761554

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate (CID 108738766) is ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)C(C(C)CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is LAZJHNBPNTTWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-12(3)16(25-19(27)13-9-7-8-10-14(13)20(25)28)18(26)23-17-15(11-22-24(17)4)21(29)30-6-2/h7-12,16H,5-6H2,1-4H3,(H,23,26).
What are the key properties of ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108738766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).