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

C16H20N4O3 — CID 166275808

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid
SMILESCc1cc(C)n(-c2ncccc2NC(=O)C(C(=O)O)C(C)C)n1
InChIInChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)15(21)18-12-6-5-7-17-14(12)20-11(4)8-10(3)19-20/h5-9,13H,1-4H3,(H,18,21)(H,22,23)
InChIKeyFBBGTGJWLDUVMR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.18
Rot. Bonds5

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

2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid (PubChem CID 166275808) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid
PubChem CID166275808
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid
SMILESCc1cc(C)n(-c2ncccc2NC(=O)C(C(=O)O)C(C)C)n1
InChIInChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)15(21)18-12-6-5-7-17-14(12)20-11(4)8-10(3)19-20/h5-9,13H,1-4H3,(H,18,21)(H,22,23)
InChIKeyFBBGTGJWLDUVMR-UHFFFAOYSA-N
XLogP2.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid (CID 166275808) is 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid is Cc1cc(C)n(-c2ncccc2NC(=O)C(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid?
The InChIKey is FBBGTGJWLDUVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)15(21)18-12-6-5-7-17-14(12)20-11(4)8-10(3)19-20/h5-9,13H,1-4H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid?
2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 166275808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).