methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate

C17H12Cl2F2N2O2 — CID 11603415

IUPACmethyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C17H12Cl2F2N2O2/c1-25-17(24)15-12-5-3-9(16(20)21)6-14(12)23(22-15)8-10-2-4-11(18)7-13(10)19/h2-7,16H,8H2,1H3
InChIKeyTVBIKAAHIHPDGO-UHFFFAOYSA-N
MW385.20 g/mol
LogP5.12
Rot. Bonds4

About methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate

methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate (PubChem CID 11603415) has the molecular formula C17H12Cl2F2N2O2 and a molecular weight of 385.20 g/mol. Its IUPAC name is methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate
PubChem CID11603415
Molecular FormulaC17H12Cl2F2N2O2
Molecular Weight385.20 g/mol
Exact Mass384.02
IUPAC Namemethyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C17H12Cl2F2N2O2/c1-25-17(24)15-12-5-3-9(16(20)21)6-14(12)23(22-15)8-10-2-4-11(18)7-13(10)19/h2-7,16H,8H2,1H3
InChIKeyTVBIKAAHIHPDGO-UHFFFAOYSA-N
XLogP5.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate (CID 11603415) is methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12.
What is the InChIKey of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate?
The InChIKey is TVBIKAAHIHPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F2N2O2/c1-25-17(24)15-12-5-3-9(16(20)21)6-14(12)23(22-15)8-10-2-4-11(18)7-13(10)19/h2-7,16H,8H2,1H3.
What are the key properties of methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate?
methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate has a molecular weight of 385.20 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate is sourced from PubChem (CID 11603415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).