(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate

C27H27N3O4 — CID 146423997

IUPAC(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate
SMILESCc1cc(OCOC(=O)c2cccc(N(C)C)c2OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H27N3O4/c1-20-17-25(30(28-20)22-13-8-5-9-14-22)33-19-34-27(31)23-15-10-16-24(29(2)3)26(23)32-18-21-11-6-4-7-12-21/h4-17H,18-19H2,1-3H3
InChIKeyOSEGPOBKZCYPOS-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.02
Rot. Bonds9

About (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate

(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate (PubChem CID 146423997) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate
PubChem CID146423997
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate
SMILESCc1cc(OCOC(=O)c2cccc(N(C)C)c2OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H27N3O4/c1-20-17-25(30(28-20)22-13-8-5-9-14-22)33-19-34-27(31)23-15-10-16-24(29(2)3)26(23)32-18-21-11-6-4-7-12-21/h4-17H,18-19H2,1-3H3
InChIKeyOSEGPOBKZCYPOS-UHFFFAOYSA-N
XLogP5.02
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
CID 146422622
benzyl 2-(dimethylamino)benzoate
CID 58143131
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
2-(3-methyl-5-phenylmethoxypyrazol-1-yl)pyridine-4-carboxylic acid
CID 90205295
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate
CID 146422853
benzyl 2-methylquinoline-4-carboxylate
CID 804130

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate (CID 146423997) is (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate is Cc1cc(OCOC(=O)c2cccc(N(C)C)c2OCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate?
The InChIKey is OSEGPOBKZCYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-20-17-25(30(28-20)22-13-8-5-9-14-22)33-19-34-27(31)23-15-10-16-24(29(2)3)26(23)32-18-21-11-6-4-7-12-21/h4-17H,18-19H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate?
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate has a molecular weight of 457.53 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate is sourced from PubChem (CID 146423997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).