methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate

C16H12F2N2O2 — CID 155665092

IUPACmethyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate
SMILES[2H]C([2H])(c1cccc(F)c1F)n1ncc2cccc(C(=O)OC)c21
InChIInChI=1S/C16H12F2N2O2/c1-22-16(21)12-6-2-4-10-8-19-20(15(10)12)9-11-5-3-7-13(17)14(11)18/h2-8H,9H2,1H3/i9D2
InChIKeyFPNOEKFZABLBQQ-KNXIQCGSSA-N
MW304.29 g/mol
LogP3.15
Rot. Bonds3

About methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate

methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate (PubChem CID 155665092) has the molecular formula C16H12F2N2O2 and a molecular weight of 304.29 g/mol. Its IUPAC name is methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate
PubChem CID155665092
Molecular FormulaC16H12F2N2O2
Molecular Weight304.29 g/mol
Exact Mass304.10
IUPAC Namemethyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate
SMILES[2H]C([2H])(c1cccc(F)c1F)n1ncc2cccc(C(=O)OC)c21
InChIInChI=1S/C16H12F2N2O2/c1-22-16(21)12-6-2-4-10-8-19-20(15(10)12)9-11-5-3-7-13(17)14(11)18/h2-8H,9H2,1H3/i9D2
InChIKeyFPNOEKFZABLBQQ-KNXIQCGSSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate?
The IUPAC name of methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate (CID 155665092) is methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate?
The canonical SMILES for methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate is [2H]C([2H])(c1cccc(F)c1F)n1ncc2cccc(C(=O)OC)c21.
What is the InChIKey of methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate?
The InChIKey is FPNOEKFZABLBQQ-KNXIQCGSSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c1-22-16(21)12-6-2-4-10-8-19-20(15(10)12)9-11-5-3-7-13(17)14(11)18/h2-8H,9H2,1H3/i9D2.
What are the key properties of methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate?
methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate has a molecular weight of 304.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate is sourced from PubChem (CID 155665092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).