dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate

C18H19N2O4P — CID 12982836

IUPACdimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate
SMILESCOP(=O)(OC)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C18H19N2O4P/c1-20-17(15-12-8-5-9-13-15)18(24-25(21,22-2)23-3)16(19-20)14-10-6-4-7-11-14/h4-13H,1-3H3
InChIKeyFDGJEBOQWCRFBL-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.53
Rot. Bonds6

About dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate

dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate (PubChem CID 12982836) has the molecular formula C18H19N2O4P and a molecular weight of 358.33 g/mol. Its IUPAC name is dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate.

Molecular Properties

Compound Namedimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate
PubChem CID12982836
Molecular FormulaC18H19N2O4P
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Namedimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate
SMILESCOP(=O)(OC)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C18H19N2O4P/c1-20-17(15-12-8-5-9-13-15)18(24-25(21,22-2)23-3)16(19-20)14-10-6-4-7-11-14/h4-13H,1-3H3
InChIKeyFDGJEBOQWCRFBL-UHFFFAOYSA-N
XLogP4.53
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-phenyl-1H-pyrazol-4-ol
CID 12498507
1-methyl-3,5-diphenyl-1H-pyrazol-4-ol
CID 12326421
1,2-Dimethyl-3,5-diphenylpyrazol-2-ium-4-olate
CID 12498529
1-Ethyl-3,5-diphenyl-4-pyrazolyl diethyl phosphate
CID 129806123
1,5-Dimethyl-3-phenyl-1H-pyrazol-4-ol
CID 12498508
4-Methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium iodide
CID 12922312
(1-Methyl-3,5-diphenylpyrazol-4-yl) acetate
CID 12498510
1,3,5-Triphenylpyrazole perchlorate
CID 129794737
3-(4-Fluorophenyl)-4-methoxy-1,2-dimethyl-5-phenylpyrazol-1-ium
CID 21398125
4-Methoxy-1-methyl-3,5-diphenyl-1H-pyrazole
CID 12498522
4-Methoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922308
4-Methoxy-1,2-dimethyl-3,5-diphenylpyrazolium perchlorate
CID 12922309

Frequently Asked Questions

What is the IUPAC name of dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate?
The IUPAC name of dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate (CID 12982836) is dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate.
What is the SMILES notation for dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate?
The canonical SMILES for dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate is COP(=O)(OC)Oc1c(-c2ccccc2)nn(C)c1-c1ccccc1.
What is the InChIKey of dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate?
The InChIKey is FDGJEBOQWCRFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O4P/c1-20-17(15-12-8-5-9-13-15)18(24-25(21,22-2)23-3)16(19-20)14-10-6-4-7-11-14/h4-13H,1-3H3.
What are the key properties of dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate?
dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate has a molecular weight of 358.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1-methyl-3,5-diphenylpyrazol-4-yl) phosphate is sourced from PubChem (CID 12982836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).