methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate

C19H18N2O2 — CID 10780981

IUPACmethyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NN=C(c3ccccc3)C2(C)C)cc1
InChIInChI=1S/C19H18N2O2/c1-19(2)16(13-7-5-4-6-8-13)20-21-17(19)14-9-11-15(12-10-14)18(22)23-3/h4-12H,1-3H3
InChIKeyDXGNBLLANIIMLB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.71
Rot. Bonds3

About methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate

methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate (PubChem CID 10780981) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
PubChem CID10780981
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Namemethyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NN=C(c3ccccc3)C2(C)C)cc1
InChIInChI=1S/C19H18N2O2/c1-19(2)16(13-7-5-4-6-8-13)20-21-17(19)14-9-11-15(12-10-14)18(22)23-3/h4-12H,1-3H3
InChIKeyDXGNBLLANIIMLB-UHFFFAOYSA-N
XLogP3.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl benzoate;hydrate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate?
The IUPAC name of methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate (CID 10780981) is methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate is COC(=O)c1ccc(C2=NN=C(c3ccccc3)C2(C)C)cc1.
What is the InChIKey of methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate?
The InChIKey is DXGNBLLANIIMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(2)16(13-7-5-4-6-8-13)20-21-17(19)14-9-11-15(12-10-14)18(22)23-3/h4-12H,1-3H3.
What are the key properties of methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate?
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate has a molecular weight of 306.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate is sourced from PubChem (CID 10780981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).