2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid

C11H18N4O3 — CID 63757658

IUPAC2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1c(C(N)=O)c(C)nn1C
InChIInChI=1S/C11H18N4O3/c1-5-7(11(17)18)14(3)10-8(9(12)16)6(2)13-15(10)4/h7H,5H2,1-4H3,(H2,12,16)(H,17,18)
InChIKeyWXRTWPXSGHRWIX-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.13
Rot. Bonds5

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

2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid (PubChem CID 63757658) 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)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
PubChem CID63757658
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)c1c(C(N)=O)c(C)nn1C
InChIInChI=1S/C11H18N4O3/c1-5-7(11(17)18)14(3)10-8(9(12)16)6(2)13-15(10)4/h7H,5H2,1-4H3,(H2,12,16)(H,17,18)
InChIKeyWXRTWPXSGHRWIX-UHFFFAOYSA-N
XLogP0.13
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
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)-methylamino]butanoic acid?
The IUPAC name of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid (CID 63757658) is 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)c1c(C(N)=O)c(C)nn1C.
What is the InChIKey of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
The InChIKey is WXRTWPXSGHRWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-7(11(17)18)14(3)10-8(9(12)16)6(2)13-15(10)4/h7H,5H2,1-4H3,(H2,12,16)(H,17,18).
What are the key properties of 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 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)-methylamino]butanoic acid is sourced from PubChem (CID 63757658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).