1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone

C16H20N2O2 — CID 172877582

IUPAC1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone
SMILESCOCCCn1cc(-c2ccc(C(C)=O)cc2C)cn1
InChIInChI=1S/C16H20N2O2/c1-12-9-14(13(2)19)5-6-16(12)15-10-17-18(11-15)7-4-8-20-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWQRMYZWKVUALQX-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.10
Rot. Bonds6

About 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone

1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone (PubChem CID 172877582) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone
PubChem CID172877582
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone
SMILESCOCCCn1cc(-c2ccc(C(C)=O)cc2C)cn1
InChIInChI=1S/C16H20N2O2/c1-12-9-14(13(2)19)5-6-16(12)15-10-17-18(11-15)7-4-8-20-3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyWQRMYZWKVUALQX-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone (CID 172877582) is 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone is COCCCn1cc(-c2ccc(C(C)=O)cc2C)cn1.
What is the InChIKey of 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone?
The InChIKey is WQRMYZWKVUALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-9-14(13(2)19)5-6-16(12)15-10-17-18(11-15)7-4-8-20-3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone?
1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone has a molecular weight of 272.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone is sourced from PubChem (CID 172877582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).