[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate

C15H16F2N2O4 — CID 69094560

IUPAC[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate
SMILESCCOc1cc(OCC)cc(C(=O)Oc2cnn(C(F)F)c2)c1
InChIInChI=1S/C15H16F2N2O4/c1-3-21-11-5-10(6-12(7-11)22-4-2)14(20)23-13-8-18-19(9-13)15(16)17/h5-9,15H,3-4H2,1-2H3
InChIKeyQNCRLSIJPHBFMO-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.29
Rot. Bonds7

About [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate

[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate (PubChem CID 69094560) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate
PubChem CID69094560
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate
SMILESCCOc1cc(OCC)cc(C(=O)Oc2cnn(C(F)F)c2)c1
InChIInChI=1S/C15H16F2N2O4/c1-3-21-11-5-10(6-12(7-11)22-4-2)14(20)23-13-8-18-19(9-13)15(16)17/h5-9,15H,3-4H2,1-2H3
InChIKeyQNCRLSIJPHBFMO-UHFFFAOYSA-N
XLogP3.29
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate?
The IUPAC name of [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate (CID 69094560) is [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate?
The canonical SMILES for [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate is CCOc1cc(OCC)cc(C(=O)Oc2cnn(C(F)F)c2)c1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate?
The InChIKey is QNCRLSIJPHBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-3-21-11-5-10(6-12(7-11)22-4-2)14(20)23-13-8-18-19(9-13)15(16)17/h5-9,15H,3-4H2,1-2H3.
What are the key properties of [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate?
[1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate has a molecular weight of 326.30 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate is sourced from PubChem (CID 69094560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).