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

C11H18N4O3 — CID 63756967

IUPAC2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCc1nn(C)c(NC(C(=O)O)C(C)C)c1C(N)=O
InChIInChI=1S/C11H18N4O3/c1-5(2)8(11(17)18)13-10-7(9(12)16)6(3)14-15(10)4/h5,8,13H,1-4H3,(H2,12,16)(H,17,18)
InChIKeyJFKCEXSCQPAMAX-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.35
Rot. Bonds5

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

2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid (PubChem CID 63756967) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid
PubChem CID63756967
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCc1nn(C)c(NC(C(=O)O)C(C)C)c1C(N)=O
InChIInChI=1S/C11H18N4O3/c1-5(2)8(11(17)18)13-10-7(9(12)16)6(3)14-15(10)4/h5,8,13H,1-4H3,(H2,12,16)(H,17,18)
InChIKeyJFKCEXSCQPAMAX-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 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid (CID 63756967) is 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid is Cc1nn(C)c(NC(C(=O)O)C(C)C)c1C(N)=O.
What is the InChIKey of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid?
The InChIKey is JFKCEXSCQPAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5(2)8(11(17)18)13-10-7(9(12)16)6(3)14-15(10)4/h5,8,13H,1-4H3,(H2,12,16)(H,17,18).
What are the key properties of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid?
2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic 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 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 63756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).