N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide

C9H13N3O2 — CID 63303333

IUPACN-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1ccnn1C
InChIInChI=1S/C9H13N3O2/c1-7(13)5-9(14)10-6-8-3-4-11-12(8)2/h3-4H,5-6H2,1-2H3,(H,10,14)
InChIKeyVZHFXRXEWIZMLL-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.02
Rot. Bonds4

About N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide

N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide (PubChem CID 63303333) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide
PubChem CID63303333
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1ccnn1C
InChIInChI=1S/C9H13N3O2/c1-7(13)5-9(14)10-6-8-3-4-11-12(8)2/h3-4H,5-6H2,1-2H3,(H,10,14)
InChIKeyVZHFXRXEWIZMLL-UHFFFAOYSA-N
XLogP0.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2060975
CID 2060975
CID 121446735
CID 121446735
CID 19294477
CID 19294477
CID 19555821
CID 19555821
CID 35520991
CID 35520991
CID 35520996
CID 35520996
CID 177680828
CID 177680828
CID 45106808
CID 45106808
CID 59856267
CID 59856267
CID 7017753
CID 7017753
CID 72150225
CID 72150225
CID 75519066
CID 75519066

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide (CID 63303333) is N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1ccnn1C.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide?
The InChIKey is VZHFXRXEWIZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(13)5-9(14)10-6-8-3-4-11-12(8)2/h3-4H,5-6H2,1-2H3,(H,10,14).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide?
N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide has a molecular weight of 195.22 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-3-oxobutanamide is sourced from PubChem (CID 63303333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).