3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid

C16H21N5O3 — CID 46253586

IUPAC3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H21N5O3/c1-11-13(3-4-16(22)23)12(2)21(19-11)15-9-14(17-10-18-15)20-5-7-24-8-6-20/h9-10H,3-8H2,1-2H3,(H,22,23)
InChIKeyWWVMVOIHDXXEER-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.13
Rot. Bonds5

About 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid (PubChem CID 46253586) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid
PubChem CID46253586
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)O
InChIInChI=1S/C16H21N5O3/c1-11-13(3-4-16(22)23)12(2)21(19-11)15-9-14(17-10-18-15)20-5-7-24-8-6-20/h9-10H,3-8H2,1-2H3,(H,22,23)
InChIKeyWWVMVOIHDXXEER-UHFFFAOYSA-N
XLogP1.13
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid (CID 46253586) is 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid is Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid?
The InChIKey is WWVMVOIHDXXEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-13(3-4-16(22)23)12(2)21(19-11)15-9-14(17-10-18-15)20-5-7-24-8-6-20/h9-10H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid has a molecular weight of 331.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 46253586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).