2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C11H14N4O3 — CID 61294084

IUPAC2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CC(=O)NCC#N)c(C)c1CC(=O)O
InChIInChI=1S/C11H14N4O3/c1-7-9(5-11(17)18)8(2)15(14-7)6-10(16)13-4-3-12/h4-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRDFVKWQECINSHY-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.23
Rot. Bonds5

About 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61294084) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61294084
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(CC(=O)NCC#N)c(C)c1CC(=O)O
InChIInChI=1S/C11H14N4O3/c1-7-9(5-11(17)18)8(2)15(14-7)6-10(16)13-4-3-12/h4-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRDFVKWQECINSHY-UHFFFAOYSA-N
XLogP-0.23
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61294084) is 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(CC(=O)NCC#N)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RDFVKWQECINSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7-9(5-11(17)18)8(2)15(14-7)6-10(16)13-4-3-12/h4-6H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 250.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(cyanomethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).