3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid

C11H18N4O3 — CID 113307943

IUPAC3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(C)c(NCC(C)(C)C(=O)O)c1C(N)=O
InChIInChI=1S/C11H18N4O3/c1-6-7(8(12)16)9(15(4)14-6)13-5-11(2,3)10(17)18/h13H,5H2,1-4H3,(H2,12,16)(H,17,18)
InChIKeyJZGGGUGXKFDUTI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.35
Rot. Bonds5

About 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid

3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 113307943) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID113307943
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid
SMILESCc1nn(C)c(NCC(C)(C)C(=O)O)c1C(N)=O
InChIInChI=1S/C11H18N4O3/c1-6-7(8(12)16)9(15(4)14-6)13-5-11(2,3)10(17)18/h13H,5H2,1-4H3,(H2,12,16)(H,17,18)
InChIKeyJZGGGUGXKFDUTI-UHFFFAOYSA-N
XLogP0.35
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid (CID 113307943) is 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid is Cc1nn(C)c(NCC(C)(C)C(=O)O)c1C(N)=O.
What is the InChIKey of 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is JZGGGUGXKFDUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6-7(8(12)16)9(15(4)14-6)13-5-11(2,3)10(17)18/h13H,5H2,1-4H3,(H2,12,16)(H,17,18).
What are the key properties of 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid?
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113307943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).