methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate

C25H23N2O2P — CID 175851672

IUPACmethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1
InChIInChI=1S/C25H23N2O2P/c1-27-20(18-23(26-27)25(28)29-2)17-19-11-9-10-16-24(19)30(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18H,17H2,1-2H3
InChIKeyIXLHAKBCDZJRSO-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.56
Rot. Bonds6

About methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate

methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate (PubChem CID 175851672) has the molecular formula C25H23N2O2P and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
PubChem CID175851672
Molecular FormulaC25H23N2O2P
Molecular Weight414.45 g/mol
Exact Mass414.15
IUPAC Namemethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1
InChIInChI=1S/C25H23N2O2P/c1-27-20(18-23(26-27)25(28)29-2)17-19-11-9-10-16-24(19)30(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18H,17H2,1-2H3
InChIKeyIXLHAKBCDZJRSO-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
CID 175794910
methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate
CID 135217538
[2-(methoxymethyl)phenyl]-diphenylphosphane;hydrochloride
CID 172850190
methyl 5-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62267837
2-[2-[[2-(carboxymethyl)phenyl]-phenylphosphanyl]phenyl]acetic acid
CID 101007725
(2-ethylphenyl)-diphenylphosphane;hydrobromide
CID 172692670
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
methyl 4-[1-[(2-diphenylphosphanylphenyl)methyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 175987644
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
methyl 2-[[4-(dimethylamino)phenyl]-phenylphosphanyl]benzoate
CID 102464983
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 117217155

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate (CID 175851672) is methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1.
What is the InChIKey of methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is IXLHAKBCDZJRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O2P/c1-27-20(18-23(26-27)25(28)29-2)17-19-11-9-10-16-24(19)30(21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-16,18H,17H2,1-2H3.
What are the key properties of methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 175851672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).