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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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 154870634
2-(3,5-dimethylpyrazol-1-yl)pyridin-3-ol
CID 122205736
2-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 63811010
N-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62293814
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 4997496
2-(3,5-dimethylpyrazol-1-yl)-3-fluoropyridine
CID 63810538
N-[[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62293989
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644639
(2S)-2-amino-3-methyl-N-(2-pyrazol-1-yl-3-pyridinyl)butanamide
CID 61180497
(2S)-2-amino-3-methyl-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]butanamide
CID 61179586
(2R)-2-amino-3-methyl-N-(2-pyrrolidin-1-yl-3-pyridinyl)butanamide
CID 79011469

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).