methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate

C17H22N4O4 — CID 78299893

IUPACmethyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(N)=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22N4O4/c1-11-15(19-13(17(24)25-3)9-10-14(18)22)16(23)21(20(11)2)12-7-5-4-6-8-12/h4-8,13,19H,9-10H2,1-3H3,(H2,18,22)
InChIKeyIVNMQXRMRGXFPD-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.70
Rot. Bonds7

About methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate

methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate (PubChem CID 78299893) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
PubChem CID78299893
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(N)=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22N4O4/c1-11-15(19-13(17(24)25-3)9-10-14(18)22)16(23)21(20(11)2)12-7-5-4-6-8-12/h4-8,13,19H,9-10H2,1-3H3,(H2,18,22)
InChIKeyIVNMQXRMRGXFPD-UHFFFAOYSA-N
XLogP0.70
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate (CID 78299893) is methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate is COC(=O)C(CCC(N)=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate?
The InChIKey is IVNMQXRMRGXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11-15(19-13(17(24)25-3)9-10-14(18)22)16(23)21(20(11)2)12-7-5-4-6-8-12/h4-8,13,19H,9-10H2,1-3H3,(H2,18,22).
What are the key properties of methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate?
methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate has a molecular weight of 346.39 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 78299893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).