N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide

C9H13N3O2 — CID 19288545

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C9H13N3O2/c1-6-8(5-12(3)11-6)4-10-9(14)7(2)13/h5H,4H2,1-3H3,(H,10,14)
InChIKeyKHMXNVSDFVUXTN-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.07
Rot. Bonds3

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide (PubChem CID 19288545) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide
PubChem CID19288545
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1cn(C)nc1C
InChIInChI=1S/C9H13N3O2/c1-6-8(5-12(3)11-6)4-10-9(14)7(2)13/h5H,4H2,1-3H3,(H,10,14)
InChIKeyKHMXNVSDFVUXTN-UHFFFAOYSA-N
XLogP-0.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide (CID 19288545) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide is CC(=O)C(=O)NCc1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide?
The InChIKey is KHMXNVSDFVUXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-8(5-12(3)11-6)4-10-9(14)7(2)13/h5H,4H2,1-3H3,(H,10,14).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide has a molecular weight of 195.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxopropanamide is sourced from PubChem (CID 19288545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).