1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea

C16H20N4O3 — CID 126776076

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
SMILESCOc1cccc2c1OCC(NC(=O)Nc1cn(C)nc1C)C2
InChIInChI=1S/C16H20N4O3/c1-10-13(8-20(2)19-10)18-16(21)17-12-7-11-5-4-6-14(22-3)15(11)23-9-12/h4-6,8,12H,7,9H2,1-3H3,(H2,17,18,21)
InChIKeyDQMRRXFLDRTFOI-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.86
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea

1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea (PubChem CID 126776076) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
PubChem CID126776076
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
SMILESCOc1cccc2c1OCC(NC(=O)Nc1cn(C)nc1C)C2
InChIInChI=1S/C16H20N4O3/c1-10-13(8-20(2)19-10)18-16(21)17-12-7-11-5-4-6-14(22-3)15(11)23-9-12/h4-6,8,12H,7,9H2,1-3H3,(H2,17,18,21)
InChIKeyDQMRRXFLDRTFOI-UHFFFAOYSA-N
XLogP1.86
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea (CID 126776076) is 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea is COc1cccc2c1OCC(NC(=O)Nc1cn(C)nc1C)C2.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea?
The InChIKey is DQMRRXFLDRTFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-13(8-20(2)19-10)18-16(21)17-12-7-11-5-4-6-14(22-3)15(11)23-9-12/h4-6,8,12H,7,9H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea?
1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea has a molecular weight of 316.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)urea is sourced from PubChem (CID 126776076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).