2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid

C13H14N6O2 — CID 164765514

IUPAC2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid
SMILESCC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1N
InChIInChI=1S/C13H14N6O2/c1-7(2)19-12(15)9(4-14)11(18-19)13-16-5-8(6-17-13)3-10(20)21/h5-7H,3,15H2,1-2H3,(H,20,21)
InChIKeyBPRYDDOUCHNVBX-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.00
Rot. Bonds4

About 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid

2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid (PubChem CID 164765514) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid
PubChem CID164765514
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid
SMILESCC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1N
InChIInChI=1S/C13H14N6O2/c1-7(2)19-12(15)9(4-14)11(18-19)13-16-5-8(6-17-13)3-10(20)21/h5-7H,3,15H2,1-2H3,(H,20,21)
InChIKeyBPRYDDOUCHNVBX-UHFFFAOYSA-N
XLogP1.00
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid (CID 164765514) is 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid is CC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1N.
What is the InChIKey of 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid?
The InChIKey is BPRYDDOUCHNVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-7(2)19-12(15)9(4-14)11(18-19)13-16-5-8(6-17-13)3-10(20)21/h5-7H,3,15H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid?
2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid has a molecular weight of 286.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 164765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).