1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea

C16H22N4O3 — CID 22430396

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O3/c1-12-14(18-16(22)17-10-7-11-23-3)15(21)20(19(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,17,18,22)
InChIKeyDXLFFRJXDKTYCG-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.64
Rot. Bonds6

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea (PubChem CID 22430396) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea
PubChem CID22430396
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N4O3/c1-12-14(18-16(22)17-10-7-11-23-3)15(21)20(19(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,17,18,22)
InChIKeyDXLFFRJXDKTYCG-UHFFFAOYSA-N
XLogP1.64
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea (CID 22430396) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea is COCCCNC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea?
The InChIKey is DXLFFRJXDKTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12-14(18-16(22)17-10-7-11-23-3)15(21)20(19(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea has a molecular weight of 318.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxypropyl)urea is sourced from PubChem (CID 22430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).