(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate

C29H22N2O3 — CID 3630951

IUPAC(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-29(34-26-18-16-25(17-19-26)33-21-22-10-4-1-5-11-22)27-20-31(24-14-8-3-9-15-24)30-28(27)23-12-6-2-7-13-23/h1-20H,21H2
InChIKeyQTSPAXVSALHRIL-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.34
Rot. Bonds7

About (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate

(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3630951) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3630951
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c32-29(34-26-18-16-25(17-19-26)33-21-22-10-4-1-5-11-22)27-20-31(24-14-8-3-9-15-24)30-28(27)23-12-6-2-7-13-23/h1-20H,21H2
InChIKeyQTSPAXVSALHRIL-UHFFFAOYSA-N
XLogP6.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
3-(4-methylphenyl)-1-phenyl-N-phenylmethoxypyrazole-4-carboxamide
CID 155553556
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 3264542
bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3302653
1-phenyl-3-pyridin-3-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 55804567
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate (CID 3630951) is (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate is O=C(Oc1ccc(OCc2ccccc2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is QTSPAXVSALHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c32-29(34-26-18-16-25(17-19-26)33-21-22-10-4-1-5-11-22)27-20-31(24-14-8-3-9-15-24)30-28(27)23-12-6-2-7-13-23/h1-20H,21H2.
What are the key properties of (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate?
(4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3630951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).