5-(dipropoxymethyl)-1,3-diphenylpyrazole

C22H26N2O2 — CID 134910328

IUPAC5-(dipropoxymethyl)-1,3-diphenylpyrazole
SMILESCCCOC(OCCC)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-3-15-25-22(26-16-4-2)21-17-20(18-11-7-5-8-12-18)23-24(21)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3
InChIKeyACKJYODFAVQKAI-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.39
Rot. Bonds9

About 5-(dipropoxymethyl)-1,3-diphenylpyrazole

5-(dipropoxymethyl)-1,3-diphenylpyrazole (PubChem CID 134910328) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-(dipropoxymethyl)-1,3-diphenylpyrazole.

Molecular Properties

Compound Name5-(dipropoxymethyl)-1,3-diphenylpyrazole
PubChem CID134910328
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name5-(dipropoxymethyl)-1,3-diphenylpyrazole
SMILESCCCOC(OCCC)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C22H26N2O2/c1-3-15-25-22(26-16-4-2)21-17-20(18-11-7-5-8-12-18)23-24(21)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3
InChIKeyACKJYODFAVQKAI-UHFFFAOYSA-N
XLogP5.39
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dipropoxymethyl)-1,3-diphenylpyrazole?
The IUPAC name of 5-(dipropoxymethyl)-1,3-diphenylpyrazole (CID 134910328) is 5-(dipropoxymethyl)-1,3-diphenylpyrazole.
What is the SMILES notation for 5-(dipropoxymethyl)-1,3-diphenylpyrazole?
The canonical SMILES for 5-(dipropoxymethyl)-1,3-diphenylpyrazole is CCCOC(OCCC)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 5-(dipropoxymethyl)-1,3-diphenylpyrazole?
The InChIKey is ACKJYODFAVQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-15-25-22(26-16-4-2)21-17-20(18-11-7-5-8-12-18)23-24(21)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3.
What are the key properties of 5-(dipropoxymethyl)-1,3-diphenylpyrazole?
5-(dipropoxymethyl)-1,3-diphenylpyrazole has a molecular weight of 350.46 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipropoxymethyl)-1,3-diphenylpyrazole is sourced from PubChem (CID 134910328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).