methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate

C16H11ClF2N2O2 — CID 11573600

IUPACmethyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClF2N2O2/c1-23-16(22)15-12-5-3-10(17)6-14(12)21(20-15)8-9-2-4-11(18)7-13(9)19/h2-7H,8H2,1H3
InChIKeyAVDHGSWRDLSADD-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.80
Rot. Bonds3

About methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate

methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate (PubChem CID 11573600) has the molecular formula C16H11ClF2N2O2 and a molecular weight of 336.73 g/mol. Its IUPAC name is methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
PubChem CID11573600
Molecular FormulaC16H11ClF2N2O2
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Namemethyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClF2N2O2/c1-23-16(22)15-12-5-3-10(17)6-14(12)21(20-15)8-9-2-4-11(18)7-13(9)19/h2-7H,8H2,1H3
InChIKeyAVDHGSWRDLSADD-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate (CID 11573600) is methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12.
What is the InChIKey of methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate?
The InChIKey is AVDHGSWRDLSADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2/c1-23-16(22)15-12-5-3-10(17)6-14(12)21(20-15)8-9-2-4-11(18)7-13(9)19/h2-7H,8H2,1H3.
What are the key properties of methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate?
methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate has a molecular weight of 336.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 11573600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).