[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate

C17H12F3N3O2 — CID 22769191

IUPAC[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate
SMILESCc1cc(OC(=O)c2ccc(F)cn2)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H12F3N3O2/c1-10-6-16(25-17(24)15-5-3-12(18)8-21-15)23(22-10)9-11-2-4-13(19)14(20)7-11/h2-8H,9H2,1H3
InChIKeyQSCJYUKXNQRPQM-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.27
Rot. Bonds4

About [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate

[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate (PubChem CID 22769191) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate
PubChem CID22769191
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate
SMILESCc1cc(OC(=O)c2ccc(F)cn2)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H12F3N3O2/c1-10-6-16(25-17(24)15-5-3-12(18)8-21-15)23(22-10)9-11-2-4-13(19)14(20)7-11/h2-8H,9H2,1H3
InChIKeyQSCJYUKXNQRPQM-UHFFFAOYSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate?
The IUPAC name of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate (CID 22769191) is [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate.
What is the SMILES notation for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate?
The canonical SMILES for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate is Cc1cc(OC(=O)c2ccc(F)cn2)n(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate?
The InChIKey is QSCJYUKXNQRPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-10-6-16(25-17(24)15-5-3-12(18)8-21-15)23(22-10)9-11-2-4-13(19)14(20)7-11/h2-8H,9H2,1H3.
What are the key properties of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate?
[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate has a molecular weight of 347.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 22769191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).