benzyl 1-(difluoromethyl)pyrazole-4-carboxylate

C12H10F2N2O2 — CID 134364522

IUPACbenzyl 1-(difluoromethyl)pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(C(F)F)c1
InChIInChI=1S/C12H10F2N2O2/c13-12(14)16-7-10(6-15-16)11(17)18-8-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyQKISRQNQFXDAJS-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.64
Rot. Bonds4

About benzyl 1-(difluoromethyl)pyrazole-4-carboxylate

benzyl 1-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 134364522) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is benzyl 1-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID134364522
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Namebenzyl 1-(difluoromethyl)pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(C(F)F)c1
InChIInChI=1S/C12H10F2N2O2/c13-12(14)16-7-10(6-15-16)11(17)18-8-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyQKISRQNQFXDAJS-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(difluoromethyl)pyrazole-4-carboxylate (CID 134364522) is benzyl 1-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(difluoromethyl)pyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cnn(C(F)F)c1.
What is the InChIKey of benzyl 1-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is QKISRQNQFXDAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-12(14)16-7-10(6-15-16)11(17)18-8-9-4-2-1-3-5-9/h1-7,12H,8H2.
What are the key properties of benzyl 1-(difluoromethyl)pyrazole-4-carboxylate?
benzyl 1-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 252.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134364522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).