4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

C14H24N4O3 — CID 115991292

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1nn(C)cc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-17(4)16-11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyZTHBHCWYXSABAB-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.51
Rot. Bonds7

About 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 115991292) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID115991292
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1nn(C)cc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-17(4)16-11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyZTHBHCWYXSABAB-UHFFFAOYSA-N
XLogP1.51
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 115991292) is 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is Cc1nn(C)cc1CNC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is ZTHBHCWYXSABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-17(4)16-11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 115991292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).