N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide

C14H15N3O2 — CID 110477397

IUPACN-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C14H15N3O2/c1-10(18)6-14(19)16-13-5-3-4-11(7-13)12-8-15-17(2)9-12/h3-5,7-9H,6H2,1-2H3,(H,16,19)
InChIKeyQJSSIQAIHOSACO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.00
Rot. Bonds4

About N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide

N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide (PubChem CID 110477397) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
PubChem CID110477397
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C14H15N3O2/c1-10(18)6-14(19)16-13-5-3-4-11(7-13)12-8-15-17(2)9-12/h3-5,7-9H,6H2,1-2H3,(H,16,19)
InChIKeyQJSSIQAIHOSACO-UHFFFAOYSA-N
XLogP2.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.00
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

4-amino-N-[3-(1-methylpyrazol-4-yl)phenyl]butanamide
CID 110479939
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
CID 110460628
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
(E)-N-[3-(1-methylpyrazol-4-yl)phenyl]but-2-enamide
CID 110478051
N-methyl-3-(1-methylpyrazol-4-yl)aniline
CID 106505763
N-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 110480979
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 169417027
N-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]acetamide
CID 154687718
3-[3-(1-methylpyrazol-4-yl)anilino]propane-1,2-diol
CID 168594834
N-(3-acetamidophenyl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 50980552

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide (CID 110477397) is N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1cccc(-c2cnn(C)c2)c1.
What is the InChIKey of N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide?
The InChIKey is QJSSIQAIHOSACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(18)6-14(19)16-13-5-3-4-11(7-13)12-8-15-17(2)9-12/h3-5,7-9H,6H2,1-2H3,(H,16,19).
What are the key properties of N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide?
N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide has a molecular weight of 257.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 110477397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).