methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate

C20H18ClFN2O2 — CID 139578594

IUPACmethyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12
InChIInChI=1S/C20H18ClFN2O2/c1-26-20(25)15-7-8-17(21)16-10-23-24(19(15)16)11-12-5-6-14(18(22)9-12)13-3-2-4-13/h5-10,13H,2-4,11H2,1H3
InChIKeyBNCXHUWHIONALE-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.93
Rot. Bonds4

About methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate

methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate (PubChem CID 139578594) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate
PubChem CID139578594
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Namemethyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12
InChIInChI=1S/C20H18ClFN2O2/c1-26-20(25)15-7-8-17(21)16-10-23-24(19(15)16)11-12-5-6-14(18(22)9-12)13-3-2-4-13/h5-10,13H,2-4,11H2,1H3
InChIKeyBNCXHUWHIONALE-UHFFFAOYSA-N
XLogP4.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate?
The IUPAC name of methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate (CID 139578594) is methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate is COC(=O)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12.
What is the InChIKey of methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate?
The InChIKey is BNCXHUWHIONALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-26-20(25)15-7-8-17(21)16-10-23-24(19(15)16)11-12-5-6-14(18(22)9-12)13-3-2-4-13/h5-10,13H,2-4,11H2,1H3.
What are the key properties of methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate?
methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate has a molecular weight of 372.83 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carboxylate is sourced from PubChem (CID 139578594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).