methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

C10H15N3O3 — CID 118065287

IUPACmethyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C10H15N3O3/c1-7(6-9(14)16-3)10(15)11-8-4-5-13(2)12-8/h4-5,7H,6H2,1-3H3,(H,11,12,15)/t7-/m1/s1
InChIKeyCSVWFDNRZQOMIQ-SSDOTTSWSA-N
MW225.25 g/mol
LogP0.56
Rot. Bonds4

About methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (PubChem CID 118065287) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
PubChem CID118065287
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C10H15N3O3/c1-7(6-9(14)16-3)10(15)11-8-4-5-13(2)12-8/h4-5,7H,6H2,1-3H3,(H,11,12,15)/t7-/m1/s1
InChIKeyCSVWFDNRZQOMIQ-SSDOTTSWSA-N
XLogP0.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (CID 118065287) is methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)Nc1ccn(C)n1.
What is the InChIKey of methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The InChIKey is CSVWFDNRZQOMIQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(6-9(14)16-3)10(15)11-8-4-5-13(2)12-8/h4-5,7H,6H2,1-3H3,(H,11,12,15)/t7-/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate has a molecular weight of 225.25 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 118065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).