2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid

C11H16N4O2 — CID 63756449

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)C(C)C)c1C#N
InChIInChI=1S/C11H16N4O2/c1-7(2)15(6-10(16)17)11-9(5-12)8(3)13-14(11)4/h7H,6H2,1-4H3,(H,16,17)
InChIKeyBOVPCBYKWQWXBJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.90
Rot. Bonds4

About 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid (PubChem CID 63756449) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid
PubChem CID63756449
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid
SMILESCc1nn(C)c(N(CC(=O)O)C(C)C)c1C#N
InChIInChI=1S/C11H16N4O2/c1-7(2)15(6-10(16)17)11-9(5-12)8(3)13-14(11)4/h7H,6H2,1-4H3,(H,16,17)
InChIKeyBOVPCBYKWQWXBJ-UHFFFAOYSA-N
XLogP0.90
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid (CID 63756449) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid is Cc1nn(C)c(N(CC(=O)O)C(C)C)c1C#N.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
The InChIKey is BOVPCBYKWQWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-7(2)15(6-10(16)17)11-9(5-12)8(3)13-14(11)4/h7H,6H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 63756449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).