(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate

C14H15F2N3O3 — CID 75498672

IUPAC(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate
SMILESCc1nn(C)c(C)c1OC(=O)c1cc(OCC(F)F)ccn1
InChIInChI=1S/C14H15F2N3O3/c1-8-13(9(2)19(3)18-8)22-14(20)11-6-10(4-5-17-11)21-7-12(15)16/h4-6,12H,7H2,1-3H3
InChIKeyLXQXREZQTLFHMR-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.30
Rot. Bonds5

About (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate

(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate (PubChem CID 75498672) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Name(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate
PubChem CID75498672
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate
SMILESCc1nn(C)c(C)c1OC(=O)c1cc(OCC(F)F)ccn1
InChIInChI=1S/C14H15F2N3O3/c1-8-13(9(2)19(3)18-8)22-14(20)11-6-10(4-5-17-11)21-7-12(15)16/h4-6,12H,7H2,1-3H3
InChIKeyLXQXREZQTLFHMR-UHFFFAOYSA-N
XLogP2.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate?
The IUPAC name of (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate (CID 75498672) is (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate.
What is the SMILES notation for (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate?
The canonical SMILES for (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate is Cc1nn(C)c(C)c1OC(=O)c1cc(OCC(F)F)ccn1.
What is the InChIKey of (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate?
The InChIKey is LXQXREZQTLFHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c1-8-13(9(2)19(3)18-8)22-14(20)11-6-10(4-5-17-11)21-7-12(15)16/h4-6,12H,7H2,1-3H3.
What are the key properties of (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate?
(1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,5-trimethylpyrazol-4-yl) 4-(2,2-difluoroethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 75498672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).