1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea

C18H21N5O4 — CID 89344272

IUPAC1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@@](C=O)(CN1Cc2ccc(OC)cc2C1=O)c1cnn(C)c1
InChIInChI=1S/C18H21N5O4/c1-19-17(26)21-18(11-24,13-7-20-22(2)9-13)10-23-8-12-4-5-14(27-3)6-15(12)16(23)25/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,26)/t18-/m1/s1
InChIKeySRLSJWJPIFQYLM-GOSISDBHSA-N
MW371.40 g/mol
LogP0.41
Rot. Bonds6

About 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea

1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea (PubChem CID 89344272) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
PubChem CID89344272
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@@](C=O)(CN1Cc2ccc(OC)cc2C1=O)c1cnn(C)c1
InChIInChI=1S/C18H21N5O4/c1-19-17(26)21-18(11-24,13-7-20-22(2)9-13)10-23-8-12-4-5-14(27-3)6-15(12)16(23)25/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,26)/t18-/m1/s1
InChIKeySRLSJWJPIFQYLM-GOSISDBHSA-N
XLogP0.41
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea?
The IUPAC name of 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea (CID 89344272) is 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea is CNC(=O)N[C@@](C=O)(CN1Cc2ccc(OC)cc2C1=O)c1cnn(C)c1.
What is the InChIKey of 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea?
The InChIKey is SRLSJWJPIFQYLM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-19-17(26)21-18(11-24,13-7-20-22(2)9-13)10-23-8-12-4-5-14(27-3)6-15(12)16(23)25/h4-7,9,11H,8,10H2,1-3H3,(H2,19,21,26)/t18-/m1/s1.
What are the key properties of 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea?
1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea has a molecular weight of 371.40 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea is sourced from PubChem (CID 89344272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).