N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide

C14H17N3O2 — CID 31845722

IUPACN-(1-methylpyrazol-3-yl)-4-phenoxybutanamide
SMILESCn1ccc(NC(=O)CCCOc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-17-10-9-13(16-17)15-14(18)8-5-11-19-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,15,16,18)
InChIKeyJVTPSPSGEKTOST-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.22
Rot. Bonds6

About N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide

N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide (PubChem CID 31845722) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-4-phenoxybutanamide
PubChem CID31845722
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(1-methylpyrazol-3-yl)-4-phenoxybutanamide
SMILESCn1ccc(NC(=O)CCCOc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-17-10-9-13(16-17)15-14(18)8-5-11-19-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,15,16,18)
InChIKeyJVTPSPSGEKTOST-UHFFFAOYSA-N
XLogP2.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide (CID 31845722) is N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide is Cn1ccc(NC(=O)CCCOc2ccccc2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide?
The InChIKey is JVTPSPSGEKTOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-10-9-13(16-17)15-14(18)8-5-11-19-12-6-3-2-4-7-12/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,15,16,18).
What are the key properties of N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide?
N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide has a molecular weight of 259.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-4-phenoxybutanamide is sourced from PubChem (CID 31845722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).