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

C20H21N3O4 — CID 146422622

IUPAC(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
SMILESCc1cc(OCOC(=O)c2cccc(N(C)C)c2O)n(-c2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-14-12-18(23(21-14)15-8-5-4-6-9-15)26-13-27-20(25)16-10-7-11-17(19(16)24)22(2)3/h4-12,24H,13H2,1-3H3
InChIKeyBMUHUURHAAJJOD-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.15
Rot. Bonds6

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

(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate (PubChem CID 146422622) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
PubChem CID146422622
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
SMILESCc1cc(OCOC(=O)c2cccc(N(C)C)c2O)n(-c2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-14-12-18(23(21-14)15-8-5-4-6-9-15)26-13-27-20(25)16-10-7-11-17(19(16)24)22(2)3/h4-12,24H,13H2,1-3H3
InChIKeyBMUHUURHAAJJOD-UHFFFAOYSA-N
XLogP3.15
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate (CID 146422622) is (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate is Cc1cc(OCOC(=O)c2cccc(N(C)C)c2O)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate?
The InChIKey is BMUHUURHAAJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-12-18(23(21-14)15-8-5-4-6-9-15)26-13-27-20(25)16-10-7-11-17(19(16)24)22(2)3/h4-12,24H,13H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate?
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate has a molecular weight of 367.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 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-hydroxybenzoate is sourced from PubChem (CID 146422622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).