methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate

C14H16N2O4 — CID 2745665

IUPACmethyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C(OC)OC
InChIInChI=1S/C14H16N2O4/c1-18-13(17)11-9-15-16(10-7-5-4-6-8-10)12(11)14(19-2)20-3/h4-9,14H,1-3H3
InChIKeyXPYDNOMIKFRCIG-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.95
Rot. Bonds5

About methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate

methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2745665) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2745665
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C(OC)OC
InChIInChI=1S/C14H16N2O4/c1-18-13(17)11-9-15-16(10-7-5-4-6-8-10)12(11)14(19-2)20-3/h4-9,14H,1-3H3
InChIKeyXPYDNOMIKFRCIG-UHFFFAOYSA-N
XLogP1.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate (CID 2745665) is methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1C(OC)OC.
What is the InChIKey of methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is XPYDNOMIKFRCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-18-13(17)11-9-15-16(10-7-5-4-6-8-10)12(11)14(19-2)20-3/h4-9,14H,1-3H3.
What are the key properties of methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate?
methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).