ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate

C34H27N2O3P — CID 175394870

IUPACethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C34H27N2O3P/c1-2-39-34(37)32-31(30-28-21-13-12-16-25(28)22-23-29(30)24-14-6-3-7-15-24)33(36-35-32)40(38,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-23H,2H2,1H3,(H,35,36)
InChIKeyTXYBSRQSKCBCOU-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.71
Rot. Bonds7

About ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate

ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate (PubChem CID 175394870) has the molecular formula C34H27N2O3P and a molecular weight of 542.58 g/mol. Its IUPAC name is ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate
PubChem CID175394870
Molecular FormulaC34H27N2O3P
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Nameethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C34H27N2O3P/c1-2-39-34(37)32-31(30-28-21-13-12-16-25(28)22-23-29(30)24-14-6-3-7-15-24)33(36-35-32)40(38,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-23H,2H2,1H3,(H,35,36)
InChIKeyTXYBSRQSKCBCOU-UHFFFAOYSA-N
XLogP6.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylnaphthalen-1-yl)-2-phenylnaphthalene
CID 11739441
ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
CID 170944196
ethyl [1-(2-phenylphenyl)naphthalen-2-yl] carbonate
CID 69031566
1-(2-diphenylphosphorylnaphthalen-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)naphthalene
CID 139840135
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
CID 138972364
1,2-diphenylnaphthalene
CID 11208267
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 3,6-dipyridin-4-ylpyridine-2-carboxylate
CID 46317820

Frequently Asked Questions

What is the IUPAC name of ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate (CID 175394870) is ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(-c2ccccc2)ccc2ccccc12.
What is the InChIKey of ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is TXYBSRQSKCBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2O3P/c1-2-39-34(37)32-31(30-28-21-13-12-16-25(28)22-23-29(30)24-14-6-3-7-15-24)33(36-35-32)40(38,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-23H,2H2,1H3,(H,35,36).
What are the key properties of ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate?
ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 542.58 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 175394870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).