dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate

C21H18N2O7 — CID 9456471

IUPACdimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2nn(-c3ccccc3)cc2OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O7/c1-27-17-12-23(15-7-5-4-6-8-15)22-18(17)21(26)30-16-10-13(19(24)28-2)9-14(11-16)20(25)29-3/h4-12H,1-3H3
InChIKeyCNYZKKCWGQIGPR-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.67
Rot. Bonds6

About dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate

dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate (PubChem CID 9456471) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate
PubChem CID9456471
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Namedimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2nn(-c3ccccc3)cc2OC)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O7/c1-27-17-12-23(15-7-5-4-6-8-15)22-18(17)21(26)30-16-10-13(19(24)28-2)9-14(11-16)20(25)29-3/h4-12H,1-3H3
InChIKeyCNYZKKCWGQIGPR-UHFFFAOYSA-N
XLogP2.67
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32990131
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
4-methoxy-1-phenyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 17440224
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
CID 67453633
4-methoxy-1-phenyl-N-pyridin-2-ylpyrazole-3-carboxamide
CID 24538158
N'-(4-methoxy-1-phenylpyrazole-3-carbonyl)pyridine-3-carbohydrazide
CID 26721272
1H-indazol-4-yl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 51128607
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
4-methoxy-1-phenyl-N-(2-phenylphenyl)pyrazole-3-carboxamide
CID 27844736
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate (CID 9456471) is dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2nn(-c3ccccc3)cc2OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate?
The InChIKey is CNYZKKCWGQIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-27-17-12-23(15-7-5-4-6-8-15)22-18(17)21(26)30-16-10-13(19(24)28-2)9-14(11-16)20(25)29-3/h4-12H,1-3H3.
What are the key properties of dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate has a molecular weight of 410.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 9456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).